N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 212848
• Molecular Formular: C22H31N3O5
• Molecular Mass: 417.49864
• Monoisotopic Mass: 417.22637111
• SMILES: N1(C(=O)CC(C(=O)N[C@H](C(=O)N2[C@H](CO)CCC2)C(C)C)C1)c1ccc(cc1)OC
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)C1CC(=O)N(C1)c1ccc(cc1)OC
• InChI: InChI=1S/C22H31N3O5/c1-14(2)20(22(29)24-10-4-5-17(24)13-26)23-21(28)15-11-19(27)25(12-15)16-6-8-18(30-3)9-7-16/h6-9,14-15,17,20,26H,4-5,10-13H2,1-3H3,(H,23,28)/t15?,17-,20-/m0/s1
• InChIKey: QYXGBEQSIBKHSA-LXKGCQHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

Database IDs

• PubChem SID: 164268758
• PubChem CID: 16404700

CALCULATED PROPERTIES

• Acid pKa: 12.358521
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2898541
• LogD (pH = 7.4): 0.28984997
• Log P: 0.2898542
• Molar Refractivity: 110.8934 cm^3
• Polarizability: 43.293095 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds