N-[(3S,5S)-5-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-1-methylpyrrolidin-3-yl]thiophene-2-carboxamide

• ChemBase ID: 768930
• Molecular Formular: C20H24N4O3S
• Molecular Mass: 400.49456
• Monoisotopic Mass: 400.15691165
• SMILES: N1([C@H](C(=O)N[C@H](C(=O)N)Cc2ccccc2)C[C@H](NC(=O)c2sccc2)C1)C
• Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cccs1
• InChI: InChI=1S/C20H24N4O3S/c1-24-12-14(22-20(27)17-8-5-9-28-17)11-16(24)19(26)23-15(18(21)25)10-13-6-3-2-4-7-13/h2-9,14-16H,10-12H2,1H3,(H2,21,25)(H,22,27)(H,23,26)/t14-,15-,16-/m0/s1
• InChIKey: KUEPQZZQLAQMQV-JYJNAYRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-1-methylpyrrolidin-3-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-1-methylpyrrolidin-3-yl]thiophene-2-carboxamide
• Synonyms: (2S,4S)-N-[(1S)-2-amino-1-benzyl-2-oxoethyl]-1-methyl-4-[(2-thienylcarbonyl)amino]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.177786
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.40911868
• LogD (pH = 7.4): 0.9175823
• Log P: 0.9300943
• Molar Refractivity: 107.0772 cm^3
• Polarizability: 41.248417 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.83
• LOG S: -2.83
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 7