3-[(3'aS,6'aR)-5'-cyclopentyl-6,7-dimethyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanoic acid

• ChemBase ID: 208408
• Molecular Formular: C23H27N3O5
• Molecular Mass: 425.47758
• Monoisotopic Mass: 425.19507098
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCC3)C(N2)CCC(=O)O)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: OC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCC1)C(=O)Nc1c2ccc(c1C)C
• InChI: InChI=1S/C23H27N3O5/c1-11-7-8-14-19(12(11)2)24-22(31)23(14)18-17(15(25-23)9-10-16(27)28)20(29)26(21(18)30)13-5-3-4-6-13/h7-8,13,15,17-18,25H,3-6,9-10H2,1-2H3,(H,24,31)(H,27,28)/t15?,17-,18+,23?/m1/s1
• InChIKey: PCTAVKIIFJGKCY-IBBBCHJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-5'-cyclopentyl-6,7-dimethyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanoic acid
• IUPAC Traditional name: 3-[(3'aS,6'aR)-5'-cyclopentyl-6,7-dimethyl-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanoic acid

Database IDs

• PubChem SID: 164264318
• PubChem CID: 16402230

CALCULATED PROPERTIES

• Acid pKa: 3.5862572
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.47839677
• LogD (pH = 7.4): -0.5225469
• Log P: -0.47683993
• Molar Refractivity: 112.3786 cm^3
• Polarizability: 43.144688 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds