(2S)-2-{3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamido}-3-phenylpropanamide

• ChemBase ID: 850309
• Molecular Formular: C21H25N3O3S
• Molecular Mass: 399.5065
• Monoisotopic Mass: 399.16166268
• SMILES: N1C(Cc2sccc2)(CCC(=O)N[C@H](C(=O)N)Cc2ccccc2)CCC1=O
• Canonical SMILES: O=C(N[C@H](C(=O)N)Cc1ccccc1)CCC1(CCC(=O)N1)Cc1cccs1
• InChI: InChI=1S/C21H25N3O3S/c22-20(27)17(13-15-5-2-1-3-6-15)23-18(25)8-10-21(11-9-19(26)24-21)14-16-7-4-12-28-16/h1-7,12,17H,8-11,13-14H2,(H2,22,27)(H,23,25)(H,24,26)/t17-,21?/m0/s1
• InChIKey: REYZVXHGKAWJDR-PBVYKCSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamido}-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-{3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamido}-3-phenylpropanamide
• Synonyms: N-{3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]propanoyl}-L-phenylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6276045
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.646464
• LogD (pH = 7.4): 1.646462
• Log P: 1.6464642
• Molar Refractivity: 107.4632 cm^3
• Polarizability: 41.74901 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.19
• LOG S: -1.37
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 9