2-[2-[3-[(2-acetamido-3-sulfanyl-propanoyl)-methyl-amino]-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethanoylamino]-4-methylsulfanyl-butanoic acid

Systemtic Name: 2-[2-[3-[(2-acetamido-3-sulfanyl-propanoyl)-methyl-amino]-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethanoylamino]-4-methylsulfanyl-butanoic acid Openeye Name: 2-[[2-[3-[(2-acetamido-3-sulfanyl-propanoyl)-methyl-amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: 2-[[2-[3-[(2-acetamido-3-mercapto-1-oxopropyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-1-oxoethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: 2-[[2-[3-[(2-acetamido-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: 2-[[2-[3-[(2-acetamido-3-mercapto-propanoyl)-methyl-amino]-2-keto-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-(methylthio)butyric acid Formula: C28H33N5O6S2 MolecularWeight: 599.72152

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CS)C(=O)N(C)C1C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=C3)CC(=O)NC(CCSC)C(=O)O

Isomeric SMILES

CC(=O)NC(CS)C(=O)N(C)C1C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=C3)CC(=O)NC(CCSC)C(=O)O

InChI

InChI=1S/C28H33N5O6S2/c1-17(34)29-21(16-40)26(36)32(2)25-27(37)33(15-23(35)30-20(28(38)39)13-14-41-3)22-12-8-7-11-19(22)24(31-25)18-9-5-4-6-10-18/h4-12,20-21,25,40H,13-16H2,1-3H3,(H,29,34)(H,30,35)(H,38,39)