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

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

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)CC(=O)NC(CC4=CC=CC=C4)C(=O)N)C(=O)C(CS)N

Isomeric SMILES

CN(C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)CC(=O)NC(CC4=CC=CC=C4)C(=O)N)C(=O)C(CS)N

InChI

InChI=1S/C30H31ClN6O4S/c1-36(29(40)22(32)17-42)28-30(41)37(16-25(38)34-23(27(33)39)14-18-8-4-2-5-9-18)24-13-12-20(31)15-21(24)26(35-28)19-10-6-3-7-11-19/h2-13,15,22-23,28,42H,14,16-17,32H2,1H3,(H2,33,39)(H,34,38)