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

• ChemBase ID: 216675
• Molecular Formular: C24H26N4O5
• Molecular Mass: 450.48704
• Monoisotopic Mass: 450.19031995
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)C[C@@H](N2)CC(=O)N)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(C)cc1)CC(=O)N
• InChI: InChI=1S/C24H26N4O5/c1-3-33-22(31)14-5-7-15(8-6-14)26-21(30)18-11-16(12-20(25)29)28-24(18)17-10-13(2)4-9-19(17)27-23(24)32/h4-10,16,18,28H,3,11-12H2,1-2H3,(H2,25,29)(H,26,30)(H,27,32)/t16-,18-,24+/m1/s1
• InChIKey: SWOMZIXPSLMSBL-OSWMTFESSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272585
• PubChem CID: 16406925

CALCULATED PROPERTIES

• Acid pKa: 12.607304
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.34220254
• LogD (pH = 7.4): 1.3457224
• Log P: 1.8188264
• Molar Refractivity: 123.3156 cm^3
• Polarizability: 46.384598 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