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

Systemtic Name: [3-[(2-azanyl-3-sulfanyl-propanoyl)-methyl-amino]-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl] 2-acetamido-3-(4-fluorophenyl)propanoate Openeye Name: [3-[(2-amino-3-sulfanyl-propanoyl)-methyl-amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl] 2-acetamido-3-(4-fluorophenyl)propanoate CAS Name: 2-acetamido-3-(4-fluorophenyl)propanoic acid [3-[(2-amino-3-mercapto-1-oxopropyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl] ester IUPAC Name: [3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl] 2-acetamido-3-(4-fluorophenyl)propanoate Traditional Name: 2-acetamido-3-(4-fluorophenyl)propionic acid [3-[(2-amino-3-mercapto-propanoyl)-methyl-amino]-2-keto-5-phenyl-3H-1,4-benzodiazepin-1-yl] ester Formula: C30H30FN5O5S MolecularWeight: 591.653103

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CC1=CC=C(C=C1)F)C(=O)ON2C3=CC=CC=C3C(=NC(C2=O)N(C)C(=O)C(CS)N)C4=CC=CC=C4

Isomeric SMILES

CC(=O)NC(CC1=CC=C(C=C1)F)C(=O)ON2C3=CC=CC=C3C(=NC(C2=O)N(C)C(=O)C(CS)N)C4=CC=CC=C4

InChI

InChI=1S/C30H30FN5O5S/c1-18(37)33-24(16-19-12-14-21(31)15-13-19)30(40)41-36-25-11-7-6-10-22(25)26(20-8-4-3-5-9-20)34-27(29(36)39)35(2)28(38)23(32)17-42/h3-15,23-24,27,42H,16-17,32H2,1-2H3,(H,33,37)