2-[2-[3-[(3-azanyl-2-oxidanylidene-4-sulfanyl-butyl)amino]-7-chloranyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethanoylamino]-4-methylsulfanyl-butanoic acid

Systemtic Name: 2-[2-[3-[(3-azanyl-2-oxidanylidene-4-sulfanyl-butyl)amino]-7-chloranyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethanoylamino]-4-methylsulfanyl-butanoic acid Openeye Name: 2-[[2-[3-[(3-amino-2-oxo-4-sulfanyl-butyl)amino]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: 2-[[2-[3-[(3-amino-4-mercapto-2-oxobutyl)amino]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-1-oxoethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: 2-[[2-[3-[(3-amino-2-oxo-4-sulfanylbutyl)amino]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: 2-[[2-[3-[(3-amino-2-keto-4-mercapto-butyl)amino]-7-chloro-2-keto-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-(methylthio)butyric acid Formula: C26H30ClN5O5S2 MolecularWeight: 592.1299

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)O)NC(=O)CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)NCC(=O)C(CS)N)C3=CC=CC=C3

Isomeric SMILES

CSCCC(C(=O)O)NC(=O)CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)NCC(=O)C(CS)N)C3=CC=CC=C3

InChI

InChI=1S/C26H30ClN5O5S2/c1-39-10-9-19(26(36)37)30-22(34)13-32-20-8-7-16(27)11-17(20)23(15-5-3-2-4-6-15)31-24(25(32)35)29-12-21(33)18(28)14-38/h2-8,11,18-19,24,29,38H,9-10,12-14,28H2,1H3,(H,30,34)(H,36,37)