3-[[5-cyclohexyl-1-[2-[(4-methoxyphenyl)-propan-2-yl-amino]-2-oxidanylidene-ethyl]-4-oxidanidyl-2-oxidanylidene-3H-1,4-benzodiazepin-4-ium-3-yl]carbamoylamino]benzoic acid

Systemtic Name: 3-[[5-cyclohexyl-1-[2-[(4-methoxyphenyl)-propan-2-yl-amino]-2-oxidanylidene-ethyl]-4-oxidanidyl-2-oxidanylidene-3H-1,4-benzodiazepin-4-ium-3-yl]carbamoylamino]benzoic acid Openeye Name: 3-[[5-cyclohexyl-1-[2-(N-isopropyl-4-methoxy-anilino)-2-oxo-ethyl]-4-oxido-2-oxo-3H-1,4-benzodiazepin-4-ium-3-yl]carbamoylamino]benzoic acid CAS Name: 3-[[[[5-cyclohexyl-1-[2-(4-methoxy-N-propan-2-ylanilino)-2-oxoethyl]-4-oxido-2-oxo-3H-1,4-benzodiazepin-4-ium-3-yl]amino]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[5-cyclohexyl-1-[2-(4-methoxy-N-propan-2-ylanilino)-2-oxoethyl]-4-oxido-2-oxo-3H-1,4-benzodiazepin-4-ium-3-yl]carbamoylamino]benzoic acid Traditional Name: 3-[[5-cyclohexyl-1-[2-(N-isopropyl-4-methoxy-anilino)-2-keto-ethyl]-2-keto-4-oxido-3H-1,4-benzodiazepin-4-ium-3-yl]carbamoylamino]benzoic acid Formula: C35H39N5O7 MolecularWeight: 641.71346

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N(C1=CC=C(C=C1)OC)C(=O)CN2C3=CC=CC=C3C(=[N+](C(C2=O)NC(=O)NC4=CC=CC(=C4)C(=O)O)[O-])C5CCCCC5

Isomeric SMILES

CC(C)N(C1=CC=C(C=C1)OC)C(=O)CN2C3=CC=CC=C3C(=[N+](C(C2=O)NC(=O)NC4=CC=CC(=C4)C(=O)O)[O-])C5CCCCC5

InChI

InChI=1S/C35H39N5O7/c1-22(2)39(26-16-18-27(47-3)19-17-26)30(41)21-38-29-15-8-7-14-28(29)31(23-10-5-4-6-11-23)40(46)32(33(38)42)37-35(45)36-25-13-9-12-24(20-25)34(43)44/h7-9,12-20,22-23,32H,4-6,10-11,21H2,1-3H3,(H,43,44)(H2,36,37,45)