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

Systemtic Name: 2-[3-[(2-azanyl-3-sulfanyl-propanoyl)-methyl-amino]-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]-3-methyl-benzoic acid Openeye Name: 2-[3-[(2-amino-3-sulfanyl-propanoyl)-methyl-amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-3-methyl-benzoic acid CAS Name: 2-[3-[(2-amino-3-mercapto-1-oxopropyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-3-methylbenzoic acid IUPAC Name: 2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-3-methylbenzoic acid Traditional Name: 2-[3-[(2-amino-3-mercapto-propanoyl)-methyl-amino]-2-keto-5-phenyl-3H-1,4-benzodiazepin-1-yl]-3-methyl-benzoic acid Formula: C27H26N4O4S MolecularWeight: 502.58474

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1N2C3=CC=CC=C3C(=NC(C2=O)N(C)C(=O)C(CS)N)C4=CC=CC=C4)C(=O)O

Isomeric SMILES

CC1=CC=CC(=C1N2C3=CC=CC=C3C(=NC(C2=O)N(C)C(=O)C(CS)N)C4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C27H26N4O4S/c1-16-9-8-13-19(27(34)35)23(16)31-21-14-7-6-12-18(21)22(17-10-4-3-5-11-17)29-24(26(31)33)30(2)25(32)20(28)15-36/h3-14,20,24,36H,15,28H2,1-2H3,(H,34,35)