2-[[3-[(2-azanyl-3-sulfanyl-propanoyl)-methyl-amino]-7-chloranyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]-ethanoyl-amino]-3-phenyl-propanoic acid

Systemtic Name: 2-[[3-[(2-azanyl-3-sulfanyl-propanoyl)-methyl-amino]-7-chloranyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]-ethanoyl-amino]-3-phenyl-propanoic acid Openeye Name: 2-[acetyl-[3-[(2-amino-3-sulfanyl-propanoyl)-methyl-amino]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]amino]-3-phenyl-propanoic acid CAS Name: 2-[acetyl-[3-[(2-amino-3-mercapto-1-oxopropyl)-methylamino]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]amino]-3-phenylpropanoic acid IUPAC Name: 2-[acetyl-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]amino]-3-phenylpropanoic acid Traditional Name: 2-[acetyl-[3-[(2-amino-3-mercapto-propanoyl)-methyl-amino]-7-chloro-2-keto-5-phenyl-3H-1,4-benzodiazepin-1-yl]amino]-3-phenyl-propionic acid Formula: C30H30ClN5O5S MolecularWeight: 608.1077

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N(C(CC1=CC=CC=C1)C(=O)O)N2C3=C(C=C(C=C3)Cl)C(=NC(C2=O)N(C)C(=O)C(CS)N)C4=CC=CC=C4

Isomeric SMILES

CC(=O)N(C(CC1=CC=CC=C1)C(=O)O)N2C3=C(C=C(C=C3)Cl)C(=NC(C2=O)N(C)C(=O)C(CS)N)C4=CC=CC=C4

InChI

InChI=1S/C30H30ClN5O5S/c1-18(37)35(25(30(40)41)15-19-9-5-3-6-10-19)36-24-14-13-21(31)16-22(24)26(20-11-7-4-8-12-20)33-27(29(36)39)34(2)28(38)23(32)17-42/h3-14,16,23,25,27,42H,15,17,32H2,1-2H3,(H,40,41)