3-[(3'aS,6'aR)-7-ethyl-2,4',6'-trioxo-5'-(2-phenylethyl)-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: 211310
• Molecular Formular: C26H27N3O5
• Molecular Mass: 461.50968
• Monoisotopic Mass: 461.19507098
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)CCC(=O)O)C(=O)Nc2c1cccc2CC
• Canonical SMILES: CCc1cccc2c1NC(=O)C12NC([C@@H]2[C@H]1C(=O)N(C2=O)CCc1ccccc1)CCC(=O)O
• InChI: InChI=1S/C26H27N3O5/c1-2-16-9-6-10-17-22(16)27-25(34)26(17)21-20(18(28-26)11-12-19(30)31)23(32)29(24(21)33)14-13-15-7-4-3-5-8-15/h3-10,18,20-21,28H,2,11-14H2,1H3,(H,27,34)(H,30,31)/t18?,20-,21+,26?/m1/s1
• InChIKey: DLHWMJLGALCQLF-FOXWCKEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-7-ethyl-2,4',6'-trioxo-5'-(2-phenylethyl)-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)-7-ethyl-2,4',6'-trioxo-5'-(2-phenylethyl)-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: 164267220
• PubChem CID: 16403791

CALCULATED PROPERTIES

• Acid pKa: 3.5876548
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.111408964
• LogD (pH = 7.4): 0.062450282
• Log P: 0.112823315
• Molar Refractivity: 124.8928 cm^3
• Polarizability: 47.97929 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