ethyl 4-[(3R,3'S,3'aS,6'aR)-3'-(2-carbamoylethyl)-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]-5'-yl]benzoate

• ChemBase ID: 208572
• Molecular Formular: C25H24N4O6
• Molecular Mass: 476.48126
• Monoisotopic Mass: 476.16958451
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)OCC)cc3)[C@@H](N1)CCC(=O)N)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2CCC(=O)N)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C25H24N4O6/c1-2-35-23(33)13-7-9-14(10-8-13)29-21(31)19-17(11-12-18(26)30)28-25(20(19)22(29)32)15-5-3-4-6-16(15)27-24(25)34/h3-10,17,19-20,28H,2,11-12H2,1H3,(H2,26,30)(H,27,34)/t17-,19+,20-,25-/m0/s1
• InChIKey: SDSRPISTNZQPIO-UJAPCULTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(3R,3'S,3'aS,6'aR)-3'-(2-carbamoylethyl)-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]-5'-yl]benzoate
• IUPAC Traditional name: ethyl 4-[(3R,3'S,3'aS,6'aR)-3'-(2-carbamoylethyl)-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoate

Database IDs

• PubChem SID: 164264482
• PubChem CID: 16402324

CALCULATED PROPERTIES

• Acid pKa: 11.523726
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5826615
• LogD (pH = 7.4): 0.14752497
• Log P: 0.8250622
• Molar Refractivity: 124.2567 cm^3
• Polarizability: 47.68117 Å^3
• Polar Surface Area: 147.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds