(4s)-5-[[2-[[(2s)-6-amino-1-[[(2s)-1-[[2-[[(2s)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[2-[[(2s)-1-[[(2s)-1-[[2-[[2-[(2s)-2-[[(2s)-1-[[(2s)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2s)-2-[[(2s)-1-[(2s)-6-amino-2-[[(2s)-2-[[2-[[(2s)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid (CHEM360330)
| Record Information | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | ||||||||
| Creation Date | 2026-09-01 14:28:48 UTC | ||||||||
| Update Date | 2026-09-01 14:28:48 UTC | ||||||||
| Accession Number | CHEM360330 | ||||||||
| Identification | |||||||||
| Common Name | (4s)-5-[[2-[[(2s)-6-amino-1-[[(2s)-1-[[2-[[(2s)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[2-[[(2s)-1-[[(2s)-1-[[2-[[2-[(2s)-2-[[(2s)-1-[[(2s)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2s)-2-[[(2s)-1-[(2s)-6-amino-2-[[(2s)-2-[[2-[[(2s)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid | ||||||||
| Class | Small Molecule | ||||||||
| Description | (4s)-5-[[2-[[(2s)-6-amino-1-[[(2s)-1-[[2-[[(2s)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[2-[[(2s)-1-[[(2s)-1-[[2-[[2-[(2s)-2-[[(2s)-1-[[(2s)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2s)-2-[[(2s)-1-[(2s)-6-amino-2-[[(2s)-2-[[2-[[(2s)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid has the chemical formula C97H147N29O35S. With an average molecular weight of 2,311 g/mol, (4s)-5-[[2-[[(2s)-6-amino-1-[[(2s)-1-[[2-[[(2s)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[2-[[(2s)-1-[[(2s)-1-[[2-[[2-[(2s)-2-[[(2s)-1-[[(2s)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2s)-2-[[(2s)-1-[(2s)-6-amino-2-[[(2s)-2-[[2-[[(2s)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid is a heavy molecule. | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  Structure for CHEM360330: (4s)-5-[[2-[[(2s)-6-amino-1-[[(2s)-1-[[2-[[(2s)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[2-[[(2s)-1-[[(2s)-1-[[2-[[2-[(2s)-2-[[(2s)-1-[[(2s)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2s)-2-[[(2s)-1-[(2s)-6-amino-2-[[(2s)-2-[[2-[[(2s)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
| ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C97H147N29O35S | ||||||||
| Average Molecular Mass | Not Available | ||||||||
| Monoisotopic Mass | 2310.034 g/mol | ||||||||
| CAS Registry Number | 497221-38-2 | ||||||||
| IUPAC Name | (4s)-5-[[2-[[(2s)-6-amino-1-[[(2s)-1-[[2-[[(2s)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[2-[[(2s)-1-[[(2s)-1-[[2-[[2-[(2s)-2-[[(2s)-1-[[(2s)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2s)-2-[[(2s)-1-[(2s)-6-amino-2-[[(2s)-2-[[2-[[(2s)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | CC(C)C(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)CNC(=O)C(C)N | ||||||||
| InChI Identifier | InChI=1S/C97H147N29O35S/c1-48(2)79(80(101)145)124-92(157)60(35-51-15-6-5-7-16-51)120-94(159)66-20-13-33-125(66)73(134)45-105-68(129)40-107-86(151)64(46-127)122-90(155)62(38-77(141)142)115-72(133)44-110-85(150)57(27-29-75(137)138)118-93(158)65(47-162)123-82(147)50(4)111-88(153)61(37-76(139)140)114-71(132)43-108-83(148)54(19-12-32-104-97(102)103)116-87(152)55(17-8-10-30-98)112-69(130)42-109-84(149)56(26-28-74(135)136)117-91(156)63(39-78(143)144)121-95(160)67-21-14-34-126(67)96(161)58(18-9-11-31-99)119-89(154)59(36-52-22-24-53(128)25-23-52)113-70(131)41-106-81(146)49(3)100/h5-7,15-16,22-25,48-50,54-67,79,127-128,162H,8-14,17-21,26-47,98-100H2,1-4H3,(H2,101,145)(H,105,129)(H,106,146)(H,107,151)(H,108,148)(H,109,149)(H,110,150)(H,111,153)(H,112,130)(H,113,131)(H,114,132)(H,115,133)(H,116,152)(H,117,156)(H,118,158)(H,119,154)(H,120,159)(H,121,160)(H,122,155)(H,123,147)(H,124,157)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H4,102,103,104)/t49-,50-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,79-/m0/s1 | ||||||||
| InChI Key | ZZASKUJKXIXHIC-VKDININFSA-N | ||||||||
| Chemical Taxonomy | |||||||||
| Classification | Not classified | ||||||||
| Biological Properties | |||||||||
| Status | Detected and Not Quantified | ||||||||
| Origin | Not Available | ||||||||
| Cellular Locations | Not Available | ||||||||
| Biofluid Locations | Not Available | ||||||||
| Tissue Locations | Not Available | ||||||||
| Pathways | Not Available | ||||||||
| Applications | Not Available | ||||||||
| Biological Roles | Not Available | ||||||||
| Chemical Roles | Not Available | ||||||||
| Physical Properties | |||||||||
| State | Not Available | ||||||||
| Appearance | Not Available | ||||||||
| Experimental Properties |
| ||||||||
| Predicted Properties | Not Available | ||||||||
| Spectra | |||||||||
| Spectra |
| ||||||||
| Toxicity Profile | |||||||||
| Route of Exposure | Not Available | ||||||||
| Mechanism of Toxicity | Not Available | ||||||||
| Metabolism | Not Available | ||||||||
| Toxicity Values | Not Available | ||||||||
| Lethal Dose | Not Available | ||||||||
| Carcinogenicity (IARC Classification) | Not Available | ||||||||
| Uses/Sources | Not Available | ||||||||
| Minimum Risk Level | Not Available | ||||||||
| Health Effects | Not Available | ||||||||
| Symptoms | Not Available | ||||||||
| Treatment | Not Available | ||||||||
| Concentrations | |||||||||
| Not Available | |||||||||
| External Links | |||||||||
| Identifiers | Not Available | ||||||||
| References | |||||||||
| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
