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

Systemtic Name: 2-[2-[3-[(2-azanyl-3-sulfanyl-propanoyl)-methyl-amino]-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethanoylamino]hexanoic 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]hexanoic 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]hexanoic acid IUPAC Name: 2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]hexanoic 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]hexanoic acid Formula: C27H33N5O5S MolecularWeight: 539.64642

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)O)NC(=O)CN1C2=CC=CC=C2C(=NC(C1=O)N(C)C(=O)C(CS)N)C3=CC=CC=C3

Isomeric SMILES

CCCCC(C(=O)O)NC(=O)CN1C2=CC=CC=C2C(=NC(C1=O)N(C)C(=O)C(CS)N)C3=CC=CC=C3

InChI

InChI=1S/C27H33N5O5S/c1-3-4-13-20(27(36)37)29-22(33)15-32-21-14-9-8-12-18(21)23(17-10-6-5-7-11-17)30-24(26(32)35)31(2)25(34)19(28)16-38/h5-12,14,19-20,24,38H,3-4,13,15-16,28H2,1-2H3,(H,29,33)(H,36,37)