3-[(3R,3'S,3'aS,6'aR)-5'-(4-butylphenyl)-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: 209517
• Molecular Formular: C26H27N3O5
• Molecular Mass: 461.50968
• Monoisotopic Mass: 461.19507098
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)CCCC)[C@@H](N1)CCC(=O)O)C(=O)Nc1c2cccc1
• Canonical SMILES: CCCCc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2CCC(=O)O)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C26H27N3O5/c1-2-3-6-15-9-11-16(12-10-15)29-23(32)21-19(13-14-20(30)31)28-26(22(21)24(29)33)17-7-4-5-8-18(17)27-25(26)34/h4-5,7-12,19,21-22,28H,2-3,6,13-14H2,1H3,(H,27,34)(H,30,31)/t19-,21+,22-,26-/m0/s1
• InChIKey: RAPONIKUAJLLNV-IYCJUYGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,3'S,3'aS,6'aR)-5'-(4-butylphenyl)-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-[(3R,3'S,3'aS,6'aR)-5'-(4-butylphenyl)-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: 164265427
• PubChem CID: 16402820

CALCULATED PROPERTIES

• Acid pKa: 3.5148413
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.6456641
• LogD (pH = 7.4): 0.5918313
• Log P: 0.6464855
• Molar Refractivity: 124.5048 cm^3
• Polarizability: 47.961525 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds