2-[2-[3-[(3-azanyl-2-oxidanylidene-4-sulfanyl-butyl)amino]-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoylamino]-4-methylsulfanyl-butanoic acid

Systemtic Name: 2-[2-[3-[(3-azanyl-2-oxidanylidene-4-sulfanyl-butyl)amino]-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoylamino]-4-methylsulfanyl-butanoic acid Openeye Name: 2-[2-[3-[(3-amino-2-oxo-4-sulfanyl-butyl)amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoylamino]-4-methylsulfanyl-butanoic acid CAS Name: 2-[[2-[3-[(3-amino-4-mercapto-2-oxobutyl)amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-1-oxopropyl]amino]-4-(methylthio)butanoic acid IUPAC Name: 2-[2-[3-[(3-amino-2-oxo-4-sulfanylbutyl)amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoylamino]-4-methylsulfanylbutanoic acid Traditional Name: 2-[2-[3-[(3-amino-2-keto-4-mercapto-butyl)amino]-2-keto-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoylamino]-4-(methylthio)butyric acid Formula: C27H33N5O5S2 MolecularWeight: 571.71142

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CCSC)C(=O)O)N1C2=CC=CC=C2C(=NC(C1=O)NCC(=O)C(CS)N)C3=CC=CC=C3

Isomeric SMILES

CC(C(=O)NC(CCSC)C(=O)O)N1C2=CC=CC=C2C(=NC(C1=O)NCC(=O)C(CS)N)C3=CC=CC=C3

InChI

InChI=1S/C27H33N5O5S2/c1-16(25(34)30-20(27(36)37)12-13-39-2)32-21-11-7-6-10-18(21)23(17-8-4-3-5-9-17)31-24(26(32)35)29-14-22(33)19(28)15-38/h3-11,16,19-20,24,29,38H,12-15,28H2,1-2H3,(H,30,34)(H,36,37)