(4S)-4-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]carbonylamino]-5-oxidanylidene-5-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethylamino]pentanoic acid

Systemtic Name: (4S)-4-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]carbonylamino]-5-oxidanylidene-5-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethylamino]pentanoic acid Openeye Name: (4S)-4-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-5-oxo-5-[2-(6-thioxocyclohexa-1,3-dien-1-yl)ethylamino]pentanoic acid CAS Name: (4S)-4-[[[1-[(4-fluorophenyl)methyl]-2-pyrrolyl]-oxomethyl]amino]-5-oxo-5-[2-(6-sulfanylidene-1-cyclohexa-1,3-dienyl)ethylamino]pentanoic acid IUPAC Name: (4S)-4-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-5-oxo-5-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethylamino]pentanoic acid Traditional Name: (4S)-4-[[1-(4-fluorobenzyl)pyrrole-2-carbonyl]amino]-5-keto-5-[2-(6-thioxocyclohexa-1,3-dien-1-yl)ethylamino]valeric acid Formula: C25H26FN3O4S MolecularWeight: 483.555043

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Descriptors Computed from Structure

Canonical SMILES:

C1C=CC=C(C1=S)CCNC(=O)C(CCC(=O)O)NC(=O)C2=CC=CN2CC3=CC=C(C=C3)F

Isomeric SMILES

C1C=CC=C(C1=S)CCNC(=O)[C@H](CCC(=O)O)NC(=O)C2=CC=CN2CC3=CC=C(C=C3)F

InChI

InChI=1S/C25H26FN3O4S/c26-19-9-7-17(8-10-19)16-29-15-3-5-21(29)25(33)28-20(11-12-23(30)31)24(32)27-14-13-18-4-1-2-6-22(18)34/h1-5,7-10,15,20H,6,11-14,16H2,(H,27,32)(H,28,33)(H,30,31)/t20-/m0/s1