(2S,5R,6R)-6-[[2-[[[3-chloranyl-4,5-bis(oxidanyl)phenyl]carbonyl-(3-oxidanylpropyl)carbamoyl]amino]-2-phenyl-ethanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Systemtic Name: (2S,5R,6R)-6-[[2-[[[3-chloranyl-4,5-bis(oxidanyl)phenyl]carbonyl-(3-oxidanylpropyl)carbamoyl]amino]-2-phenyl-ethanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Openeye Name: (2S,5R,6R)-6-[[2-[[(3-chloro-4,5-dihydroxy-benzoyl)-(3-hydroxypropyl)carbamoyl]amino]-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid CAS Name: (2S,5R,6R)-6-[[2-[[[[(3-chloro-4,5-dihydroxyphenyl)-oxomethyl]-(3-hydroxypropyl)amino]-oxomethyl]amino]-1-oxo-2-phenylethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name: (2S,5R,6R)-6-[[2-[[(3-chloro-4,5-dihydroxybenzoyl)-(3-hydroxypropyl)carbamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Traditional Name: (2S,5R,6R)-6-[[2-[[(3-chloro-4,5-dihydroxy-benzoyl)-(3-hydroxypropyl)carbamoyl]amino]-2-phenyl-acetyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Formula: C27H29ClN4O9S MolecularWeight: 621.05856

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N(CCCO)C(=O)C4=CC(=C(C(=C4)Cl)O)O)C(=O)O)C

Isomeric SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N(CCCO)C(=O)C4=CC(=C(C(=C4)Cl)O)O)C(=O)O)C

InChI

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