2-[2-[3-[(2-azanyl-3-sulfanyl-propanoyl)-methyl-amino]-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethanoylamino]-3-phenyl-propanoic 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-phenyl-propanoic 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-phenyl-propanoic 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-phenylpropanoic acid IUPAC Name: 2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-3-phenylpropanoic 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-phenyl-propionic acid Formula: C30H31N5O5S MolecularWeight: 573.66264

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN(C1C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=C3)CC(=O)NC(CC4=CC=CC=C4)C(=O)O)C(=O)C(CS)N

Isomeric SMILES

CN(C1C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=C3)CC(=O)NC(CC4=CC=CC=C4)C(=O)O)C(=O)C(CS)N

InChI

InChI=1S/C30H31N5O5S/c1-34(28(37)22(31)18-41)27-29(38)35(17-25(36)32-23(30(39)40)16-19-10-4-2-5-11-19)24-15-9-8-14-21(24)26(33-27)20-12-6-3-7-13-20/h2-15,22-23,27,41H,16-18,31H2,1H3,(H,32,36)(H,39,40)