2-acetamido-N-[3-[(2-azanyl-3-sulfanyl-propanoyl)-methyl-amino]-7-chloranyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]-3-phenyl-propanamide

Systemtic Name: 2-acetamido-N-[3-[(2-azanyl-3-sulfanyl-propanoyl)-methyl-amino]-7-chloranyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]-3-phenyl-propanamide Openeye Name: 2-acetamido-N-[3-[(2-amino-3-sulfanyl-propanoyl)-methyl-amino]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-3-phenyl-propanamide CAS Name: 2-acetamido-N-[3-[(2-amino-3-mercapto-1-oxopropyl)-methylamino]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-3-phenylpropanamide IUPAC Name: 2-acetamido-N-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-3-phenylpropanamide Traditional Name: 2-acetamido-N-[3-[(2-amino-3-mercapto-propanoyl)-methyl-amino]-7-chloro-2-keto-5-phenyl-3H-1,4-benzodiazepin-1-yl]-3-phenyl-propionamide Formula: C30H31ClN6O4S MolecularWeight: 607.12294

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CC1=CC=CC=C1)C(=O)NN2C3=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)NC(CC1=CC=CC=C1)C(=O)NN2C3=C(C=C(C=C3)Cl)C(=NC(C2=O)N(C)C(=O)C(CS)N)C4=CC=CC=C4

InChI

InChI=1S/C30H31ClN6O4S/c1-18(38)33-24(15-19-9-5-3-6-10-19)28(39)35-37-25-14-13-21(31)16-22(25)26(20-11-7-4-8-12-20)34-27(30(37)41)36(2)29(40)23(32)17-42/h3-14,16,23-24,27,42H,15,17,32H2,1-2H3,(H,33,38)(H,35,39)