(2S,5R,6R)-6-{[{[(3-Chloro-4,5-dihydroxybenzoyl)(3-hydroxypropyl)carbamoyl]amino}(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
[CAS# 88852-54-4]

Identification

• Name: (2S,5R,6R)-6-{[{[(3-Chloro-4,5-dihydroxybenzoyl)(3-hydroxypropyl)carbamoyl]amino}(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• Synonyms: 5-Cdupa; 6-(2-(3-(5-Chloro-3,4-dihydroxybenzoyl)-3-(3-hydroxypropyl)-1-ureido)-2-phenylacetamido)penicillanic acid
• Molecular Formula: C₂₇H₂₉ClN₄O₉S
• Molecular Weight: 621.06
• CAS Registry Number: 88852-54-4
• SMILES: O=C(O)[C@@H]3N4C(=O)[C@@H](NC(=O)C(c1ccccc1)NC(=O)N(C(=O)c2cc(O)c(O)c(Cl)c2)CCCO)[C@H]4SC3(C)C
• InChI: 1S/C27H29ClN4O9S/c1-27(2)20(25(39)40)32-23(38)18(24(32)42-27)29-21(36)17(13-7-4-3-5-8-13)30-26(41)31(9-6-10-33)22(37)14-11-15(28)19(35)16(34)12-14/h3-5,7-8,11-12,17-18,20,24,33-35H,6,9-10H2,1-2H3,(H,29,36)(H,30,41)(H,39,40)/t17?,18-,20+,24-/m1/s1
• InChIKey: PVWJVIQSDCXIBM-QZISKZHOSA-N

Properties

• Density: 1.618g/cm³ (Cal.)