Sampatrilat
(3R)-3-[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]-4-[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]butanoic acid
Also Known As: Sampatrilat|UK 81252|UK 81,252|UK-81,252|N-(1-(2-Carboxy-3-(N(2)-mesyllysylamino)propyl)-1-cyclopentylcarbonyl)tyrosine|(3R)-3-[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]-4-[1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]butanoic acid|(S-(R*,R*))-2-((1-(((1-Carboxy-2-(4-hydroxyphenyl)ethyl)amino)carbonyl)cyclopentyl)methyl)-N-(N2-(methylsulfonyl)-L-lysyl)-beta-Alanine|beta-Alanine, 2-((1-(((1-carboxy-2-(4-hydroxyphenyl)ethyl)amino)carbonyl)cyclopentyl)methyl)-N-(N2-(methylsulfonyl)-L-lysyl)-, (S-(R*,R*))-|N-((1-((S)-3-((S)-6-Amino-2-methanesulfonamidohexanamido)-2-carboxypropyl)cyclopentyl)carbonyl)-L-tyrosine
| Molecular Formula | C26H40N4O9S |
|---|---|
| Molecular Weight | 584.2516 g/mol |
| LogP | -1.6 |
| Topological Polar Surface Area | 234.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 17 |
| Exact Mass | 584.2516 |
| Monoisotopic Mass | 584.2516 |
| Heavy Atoms | 40 |
| Complexity | 971.0 |
Chemical Identifiers
| CAS Number | 91-45-2 |
|---|---|
| SMILES | CS(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)CC1(CCCC1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O |
| InChIKey | DGTDHMSPXWLPNJ-JBACZVJFSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Sampatrilat (CAS 91-45-2), with molecular formula C26H40N4O9S and molecular weight 584.2516 g/mol. IUPAC: (3R)-3-[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]-4-[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]butanoic acid.
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