ethyl 4-{[(3R,3'S,5'R)-5'-(carbamoylmethyl)-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-yl]amido}benzoate

• ChemBase ID: 216194
• Molecular Formular: C23H24N4O5
• Molecular Mass: 436.46046
• Monoisotopic Mass: 436.17466989
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)C[C@@H](N2)CC(=O)N)C(=O)Nc2c1cccc2
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1)CC(=O)N
• InChI: InChI=1S/C23H24N4O5/c1-2-32-21(30)13-7-9-14(10-8-13)25-20(29)17-11-15(12-19(24)28)27-23(17)16-5-3-4-6-18(16)26-22(23)31/h3-10,15,17,27H,2,11-12H2,1H3,(H2,24,28)(H,25,29)(H,26,31)/t15-,17-,23+/m1/s1
• InChIKey: YVPVISMCYDZJKM-YAEBDLLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(3R,3'S,5'R)-5'-(carbamoylmethyl)-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-yl]amido}benzoate
• IUPAC Traditional name: ethyl 4-[(3R,3'S,5'R)-5'-(carbamoylmethyl)-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-ylamido]benzoate

Database IDs

• PubChem SID: 164272104
• PubChem CID: 16406628

CALCULATED PROPERTIES

• Acid pKa: 12.424149
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.83473235
• LogD (pH = 7.4): 0.84731096
• Log P: 1.305405
• Molar Refractivity: 118.2744 cm^3
• Polarizability: 44.625378 Å^3
• Polar Surface Area: 139.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds