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

Systemtic Name: 2-[2-[3-[(2-azanyl-3-sulfanyl-propanoyl)-methyl-amino]-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]-3-methyl-phenyl]ethanoic acid Openeye Name: 2-[2-[3-[(2-amino-3-sulfanyl-propanoyl)-methyl-amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-3-methyl-phenyl]acetic acid CAS Name: 2-[2-[3-[(2-amino-3-mercapto-1-oxopropyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-3-methylphenyl]acetic acid IUPAC Name: 2-[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-3-methylphenyl]acetic acid Traditional Name: 2-[2-[3-[(2-amino-3-mercapto-propanoyl)-methyl-amino]-2-keto-5-phenyl-3H-1,4-benzodiazepin-1-yl]-3-methyl-phenyl]acetic acid Formula: C28H28N4O4S MolecularWeight: 516.61132

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)CC(=O)O)N2C3=CC=CC=C3C(=NC(C2=O)N(C)C(=O)C(CS)N)C4=CC=CC=C4

Isomeric SMILES

CC1=C(C(=CC=C1)CC(=O)O)N2C3=CC=CC=C3C(=NC(C2=O)N(C)C(=O)C(CS)N)C4=CC=CC=C4

InChI

InChI=1S/C28H28N4O4S/c1-17-9-8-12-19(15-23(33)34)25(17)32-22-14-7-6-13-20(22)24(18-10-4-3-5-11-18)30-26(28(32)36)31(2)27(35)21(29)16-37/h3-14,21,26,37H,15-16,29H2,1-2H3,(H,33,34)