3-[(3'aS,6'aR)-5,7-dimethyl-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: 211822
• 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)Nc2c1cc(cc2C)C
• Canonical SMILES: OC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cc(C)cc1C
• InChI: InChI=1S/C26H27N3O5/c1-14-12-15(2)22-17(13-14)26(25(34)27-22)21-20(18(28-26)8-9-19(30)31)23(32)29(24(21)33)11-10-16-6-4-3-5-7-16/h3-7,12-13,18,20-21,28H,8-11H2,1-2H3,(H,27,34)(H,30,31)/t18?,20-,21+,26?/m1/s1
• InChIKey: WDOSHAZEVLFMIE-FOXWCKEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-5,7-dimethyl-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)-5,7-dimethyl-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: 164267732
• PubChem CID: 16404095

CALCULATED PROPERTIES

• Acid pKa: 3.5470827
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.18023264
• LogD (pH = 7.4): 0.13422374
• Log P: 0.18148725
• Molar Refractivity: 125.333 cm^3
• Polarizability: 47.904358 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds