3-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-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: 211910
• Molecular Formular: C26H25N3O7
• Molecular Mass: 491.4926
• Monoisotopic Mass: 491.16925016
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)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)Cc1ccc3c(c1)OCO3)C(=O)Nc1c2ccc(c1C)C
• InChI: InChI=1S/C26H25N3O7/c1-12-3-5-15-22(13(12)2)27-25(34)26(15)21-20(16(28-26)6-8-19(30)31)23(32)29(24(21)33)10-14-4-7-17-18(9-14)36-11-35-17/h3-5,7,9,16,20-21,28H,6,8,10-11H2,1-2H3,(H,27,34)(H,30,31)/t16?,20-,21+,26?/m1/s1
• InChIKey: WIIFZSHMXMVSCO-USNAGLCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-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'-(2H-1,3-benzodioxol-5-ylmethyl)-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: 164267820
• PubChem CID: 16404147

CALCULATED PROPERTIES

• Acid pKa: 3.5044956
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.48512793
• LogD (pH = 7.4): -0.5300102
• Log P: -0.48407957
• Molar Refractivity: 126.3449 cm^3
• Polarizability: 48.600403 Å^3
• Polar Surface Area: 134.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds