3-[(3'aS,6'aR)-5'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-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: 213255
• Molecular Formular: C27H29N3O7
• Molecular Mass: 507.53506
• Monoisotopic Mass: 507.20055028
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3cc(c(cc3)OC)OC)C(N2)CCC(=O)O)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: COc1cc(CCN2C(=O)[C@H]3[C@@H](C2=O)C2(NC3CCC(=O)O)C(=O)Nc3c2cc(C)cc3)ccc1OC
• InChI: InChI=1S/C27H29N3O7/c1-14-4-6-17-16(12-14)27(26(35)28-17)23-22(18(29-27)7-9-21(31)32)24(33)30(25(23)34)11-10-15-5-8-19(36-2)20(13-15)37-3/h4-6,8,12-13,18,22-23,29H,7,9-11H2,1-3H3,(H,28,35)(H,31,32)/t18?,22-,23+,27?/m1/s1
• InChIKey: CRPZVVUZNMTOHE-RLYFCOPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-5'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-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'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-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: 164269165
• PubChem CID: 16404956

CALCULATED PROPERTIES

• Acid pKa: 3.5884604
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.6484931
• LogD (pH = 7.4): -0.6976551
• Log P: -0.64707994
• Molar Refractivity: 133.2182 cm^3
• Polarizability: 51.224403 Å^3
• Polar Surface Area: 134.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds