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

Systemtic Name: 2-[2-[3-[(2-azanyl-3-sulfanyl-propanoyl)amino]-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethanoylamino]-3-oxidanyl-propanoic acid Openeye Name: 2-[[2-[3-[(2-amino-3-sulfanyl-propanoyl)amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-3-hydroxy-propanoic acid CAS Name: 2-[[2-[3-[(2-amino-3-mercapto-1-oxopropyl)amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-1-oxoethyl]amino]-3-hydroxypropanoic acid IUPAC Name: 2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-3-hydroxypropanoic acid Traditional Name: 2-[[2-[3-[(2-amino-3-mercapto-propanoyl)amino]-2-keto-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-3-hydroxy-propionic acid Formula: C23H25N5O6S MolecularWeight: 499.5395

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=NC(C(=O)N(C3=CC=CC=C32)CC(=O)NC(CO)C(=O)O)NC(=O)C(CS)N

Isomeric SMILES

C1=CC=C(C=C1)C2=NC(C(=O)N(C3=CC=CC=C32)CC(=O)NC(CO)C(=O)O)NC(=O)C(CS)N

InChI

InChI=1S/C23H25N5O6S/c24-15(12-35)21(31)27-20-22(32)28(10-18(30)25-16(11-29)23(33)34)17-9-5-4-8-14(17)19(26-20)13-6-2-1-3-7-13/h1-9,15-16,20,29,35H,10-12,24H2,(H,25,30)(H,27,31)(H,33,34)