3-(1,3-benzodioxol-5-yl)-1-[[(4s,5s)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea (CHEM346528)
| Record Information | |||||||||
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| Version | 1.0 | ||||||||
| Creation Date | 2026-08-31 15:49:27 UTC | ||||||||
| Update Date | 2026-08-31 15:49:27 UTC | ||||||||
| Accession Number | CHEM346528 | ||||||||
| Identification | |||||||||
| Common Name | 3-(1,3-benzodioxol-5-yl)-1-[[(4s,5s)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea | ||||||||
| Class | Small Molecule | ||||||||
| Description | 3-(1,3-benzodioxol-5-yl)-1-[[(4s,5s)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea is a chemical compound with the formula C30H32N4O7S. With an average molecular weight of 592.70 g/mol, 3-(1,3-benzodioxol-5-yl)-1-[[(4s,5s)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea is a heavy molecule. | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C30H32N4O7S | ||||||||
| Average Molecular Mass | Not Available | ||||||||
| Monoisotopic Mass | 592.199 g/mol | ||||||||
| CAS Registry Number | Not Available | ||||||||
| IUPAC Name | 3-(1,3-benzodioxol-5-yl)-1-[[(4s,5s)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | CC1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)OC1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)C(C)CO | ||||||||
| InChI Identifier | InChI=1S/C30H32N4O7S/c1-20-16-34(21(2)18-35)42(37,38)29-9-6-23(5-4-22-10-12-31-13-11-22)14-27(29)41-28(20)17-33(3)30(36)32-24-7-8-25-26(15-24)40-19-39-25/h6-15,20-21,28,35H,16-19H2,1-3H3,(H,32,36)/t20-,21-,28+/m0/s1 | ||||||||
| InChI Key | OYKBHWDUAQJSNT-YHGPEZAFSA-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 | ||||||||
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| Identifiers | Not Available | ||||||||
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| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
