1-[4-[(5-cyclohexyl-2-oxidanylidene-1-propyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]phenyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[4-[(5-cyclohexyl-2-oxidanylidene-1-propyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]phenyl]piperidine-4-carboxylic acid Openeye Name: 1-[4-[(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]phenyl]piperidine-4-carboxylic acid CAS Name: 1-[4-[[[(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)amino]-oxomethyl]amino]phenyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[4-[(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]phenyl]piperidine-4-carboxylic acid Traditional Name: 1-[4-[(5-cyclohexyl-2-keto-1-propyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]phenyl]isonipecotic acid Formula: C31H39N5O4 MolecularWeight: 545.67246

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=C(C=C3)N4CCC(CC4)C(=O)O)C5CCCCC5

Isomeric SMILES

CCCN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=C(C=C3)N4CCC(CC4)C(=O)O)C5CCCCC5

InChI

InChI=1S/C31H39N5O4/c1-2-18-36-26-11-7-6-10-25(26)27(21-8-4-3-5-9-21)33-28(29(36)37)34-31(40)32-23-12-14-24(15-13-23)35-19-16-22(17-20-35)30(38)39/h6-7,10-15,21-22,28H,2-5,8-9,16-20H2,1H3,(H,38,39)(H2,32,34,40)