2-[2-[3-[(2-azanyl-3-sulfanyl-propanoyl)-methyl-amino]-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethanoyl-(phenylmethyl)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-(phenylmethyl)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]-benzyl-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]-(phenylmethyl)amino]acetic acid IUPAC Name: 2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]-benzylamino]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]-benzyl-amino]acetic acid Formula: C30H31N5O5S MolecularWeight: 573.66264

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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