2-[2-[3-[(2-azanyl-3-sulfanyl-propanoyl)-methyl-amino]-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethanoylamino]-3-(4-hydroxyphenyl)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-(4-hydroxyphenyl)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-(4-hydroxyphenyl)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-(4-hydroxyphenyl)propanoic acid IUPAC Name: 2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic 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-(4-hydroxyphenyl)propionic acid Formula: C30H31N5O6S MolecularWeight: 589.66204

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=C(C=C4)O)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=C(C=C4)O)C(=O)O)C(=O)C(CS)N

InChI

InChI=1S/C30H31N5O6S/c1-34(28(38)22(31)17-42)27-29(39)35(16-25(37)32-23(30(40)41)15-18-11-13-20(36)14-12-18)24-10-6-5-9-21(24)26(33-27)19-7-3-2-4-8-19/h2-14,22-23,27,36,42H,15-17,31H2,1H3,(H,32,37)(H,40,41)