(2S,4S)-N-ethyl-1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-[3-(methylsulfanyl)propanamido]pyrrolidine-2-carboxamide

• ChemBase ID: 400406
• Molecular Formular: C16H27N5O2S
• Molecular Mass: 353.48288
• Monoisotopic Mass: 353.18854613
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCSC)Cc1nc(c[nH]1)C
• Canonical SMILES: CSCCC(=O)N[C@H]1C[C@H](N(C1)Cc1[nH]cc(n1)C)C(=O)NCC
• InChI: InChI=1S/C16H27N5O2S/c1-4-17-16(23)13-7-12(20-15(22)5-6-24-3)9-21(13)10-14-18-8-11(2)19-14/h8,12-13H,4-7,9-10H2,1-3H3,(H,17,23)(H,18,19)(H,20,22)/t12-,13-/m0/s1
• InChIKey: QLHKZXYQSLZGON-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-[3-(methylsulfanyl)propanamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-[3-(methylsulfanyl)propanamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-{[3-(methylthio)propanoyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9794035
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1910274
• LogD (pH = 7.4): -0.5294115
• Log P: -0.50760186
• Molar Refractivity: 95.8128 cm^3
• Polarizability: 37.304546 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.37
• LOG S: -2.77
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 8