ethyl 4-{[(3R,3'S,5'R)-5'-(carbamoylmethyl)-5,7-dimethyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-yl]amido}benzoate

• ChemBase ID: 216420
• Molecular Formular: C25H28N4O5
• Molecular Mass: 464.51362
• Monoisotopic Mass: 464.20597002
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)C[C@@H](N2)CC(=O)N)C(=O)Nc2c1cc(cc2C)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(C)cc1C)CC(=O)N
• InChI: InChI=1S/C25H28N4O5/c1-4-34-23(32)15-5-7-16(8-6-15)27-22(31)19-11-17(12-20(26)30)29-25(19)18-10-13(2)9-14(3)21(18)28-24(25)33/h5-10,17,19,29H,4,11-12H2,1-3H3,(H2,26,30)(H,27,31)(H,28,33)/t17-,19-,25+/m1/s1
• InChIKey: FFCONKMRGJYMMK-IZJXBPLLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(3R,3'S,5'R)-5'-(carbamoylmethyl)-5,7-dimethyl-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)-5,7-dimethyl-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-ylamido]benzoate

Database IDs

• PubChem SID: 164272330
• PubChem CID: 16406763

CALCULATED PROPERTIES

• Acid pKa: 12.686887
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.1422596
• LogD (pH = 7.4): 1.8377695
• Log P: 2.3322477
• Molar Refractivity: 128.3568 cm^3
• Polarizability: 48.145187 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