3-[(3'aS,6'aR)-5-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]propanamide

• ChemBase ID: 213600
• Molecular Formular: C26H28N4O4
• Molecular Mass: 460.52492
• Monoisotopic Mass: 460.2110554
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)CCC(=O)N)C(=O)Nc2c1cc(cc2)CC
• Canonical SMILES: CCc1ccc2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)CCC(=O)N)C(=O)N2
• InChI: InChI=1S/C26H28N4O4/c1-2-15-8-9-18-17(14-15)26(25(34)28-18)22-21(19(29-26)10-11-20(27)31)23(32)30(24(22)33)13-12-16-6-4-3-5-7-16/h3-9,14,19,21-22,29H,2,10-13H2,1H3,(H2,27,31)(H,28,34)/t19?,21-,22+,26?/m1/s1
• InChIKey: VQIGJHAAHPGWTC-QTAIXILRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-5-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]propanamide
• IUPAC Traditional name: 3-[(3'aS,6'aR)-5-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]propanamide

Database IDs

• PubChem SID: 164269510
• PubChem CID: 16405131

CALCULATED PROPERTIES

• Acid pKa: 12.71218
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6441485
• LogD (pH = 7.4): 1.0881155
• Log P: 1.7779433
• Molar Refractivity: 126.715 cm^3
• Polarizability: 48.66186 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds