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

Systemtic Name: 2-[2-[3-[(2-azanyl-3-sulfanyl-propanoyl)-methyl-amino]-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethanoylamino]-3-oxidanyl-butanoic acid Openeye Name: 2-[[2-[3-[(2-amino-3-sulfanyl-propanoyl)-methyl-amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-3-hydroxy-butanoic acid CAS Name: 2-[[2-[3-[(2-amino-3-mercapto-1-oxopropyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-1-oxoethyl]amino]-3-hydroxybutanoic acid IUPAC Name: 2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-3-hydroxybutanoic acid Traditional Name: 2-[[2-[3-[(2-amino-3-mercapto-propanoyl)-methyl-amino]-2-keto-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-3-hydroxy-butyric acid Formula: C25H29N5O6S MolecularWeight: 527.59266

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)O)NC(=O)CN1C2=CC=CC=C2C(=NC(C1=O)N(C)C(=O)C(CS)N)C3=CC=CC=C3)O

Isomeric SMILES

CC(C(C(=O)O)NC(=O)CN1C2=CC=CC=C2C(=NC(C1=O)N(C)C(=O)C(CS)N)C3=CC=CC=C3)O

InChI

InChI=1S/C25H29N5O6S/c1-14(31)20(25(35)36)27-19(32)12-30-18-11-7-6-10-16(18)21(15-8-4-3-5-9-15)28-22(24(30)34)29(2)23(33)17(26)13-37/h3-11,14,17,20,22,31,37H,12-13,26H2,1-2H3,(H,27,32)(H,35,36)