2-[2-[3-[(2-azanyl-3-sulfanyl-propanoyl)-methyl-amino]-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethanoyl-cyclohexyl-amino]ethanoic acid

Systemtic Name: 2-[2-[3-[(2-azanyl-3-sulfanyl-propanoyl)-methyl-amino]-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethanoyl-cyclohexyl-amino]ethanoic acid Openeye Name: 2-[[2-[3-[(2-amino-3-sulfanyl-propanoyl)-methyl-amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]-cyclohexyl-amino]acetic 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]-cyclohexylamino]acetic acid IUPAC Name: 2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]-cyclohexylamino]acetic acid Traditional Name: 2-[[2-[3-[(2-amino-3-mercapto-propanoyl)-methyl-amino]-2-keto-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]-cyclohexyl-amino]acetic acid Formula: C29H35N5O5S MolecularWeight: 565.6837

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)N(CC(=O)O)C4CCCCC4)C(=O)C(CS)N

Isomeric SMILES

CN(C1C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=C3)CC(=O)N(CC(=O)O)C4CCCCC4)C(=O)C(CS)N

InChI

InChI=1S/C29H35N5O5S/c1-32(28(38)22(30)18-40)27-29(39)34(16-24(35)33(17-25(36)37)20-12-6-3-7-13-20)23-15-9-8-14-21(23)26(31-27)19-10-4-2-5-11-19/h2,4-5,8-11,14-15,20,22,27,40H,3,6-7,12-13,16-18,30H2,1H3,(H,36,37)