(3s)-3-[[(2s)-2-[[(2s)-3-(1h-indol-3-yl)-2-[[2-[[(2s)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-[[(2s)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid (CHEM216912)
| Record Information | |||||||||
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| Version | 1.0 | ||||||||
| Creation Date | 2026-08-22 15:04:57 UTC | ||||||||
| Update Date | 2026-08-22 15:04:57 UTC | ||||||||
| Accession Number | CHEM216912 | ||||||||
| Identification | |||||||||
| Common Name | (3s)-3-[[(2s)-2-[[(2s)-3-(1h-indol-3-yl)-2-[[2-[[(2s)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-[[(2s)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid | ||||||||
| Class | Small Molecule | ||||||||
| Description | (3s)-3-[[(2s)-2-[[(2s)-3-(1h-indol-3-yl)-2-[[2-[[(2s)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-[[(2s)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid is a compound with the formula C48H62N8O13S. With an average molecular weight of 991.10 g/mol, (3s)-3-[[(2s)-2-[[(2s)-3-(1h-indol-3-yl)-2-[[2-[[(2s)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-[[(2s)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid is a heavy molecule. | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C48H62N8O13S | ||||||||
| Average Molecular Mass | 991.100 g/mol | ||||||||
| Monoisotopic Mass | 990.416 g/mol | ||||||||
| CAS Registry Number | 112882-74-3 | ||||||||
| IUPAC Name | (3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | Not Available | ||||||||
| InChI Identifier | InChI=1S/C48H62N8O13S/c1-4-6-16-36(52-41(57)24-21-30-19-22-33(23-20-30)69-70(66,67)68)44(61)51-29-42(58)53-39(26-32-28-50-35-18-12-11-15-34(32)35)47(64)54-37(17-7-5-2)45(62)55-40(27-43(59)60)48(65)56-46(63)38(49-3)25-31-13-9-8-10-14-31/h8-15,18-20,22-23,28,36-40,49-50H,4-7,16-17,21,24-27,29H2,1-3H3,(H,51,61)(H,52,57)(H,53,58)(H,54,64)(H,55,62)(H,59,60)(H,56,63,65)(H,66,67,68)/t36-,37-,38-,39-,40-/m0/s1 | ||||||||
| InChI Key | HTISDDBHNNOAGK-HECCNADXSA-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 |
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| Predicted Properties | Not Available | ||||||||
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| 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 | |||||||||
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| Identifiers | Not Available | ||||||||
| References | |||||||||
| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
