(2S,4S)-4-amino-1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 710154
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: c1(c(sc(c1C)C)n1cccc1)C(=O)N1[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1c(sc(c1C)C)n1cccc1
• InChI: InChI=1S/C19H26N4O2S/c1-11(2)21-17(24)15-9-14(20)10-23(15)18(25)16-12(3)13(4)26-19(16)22-7-5-6-8-22/h5-8,11,14-15H,9-10,20H2,1-4H3,(H,21,24)/t14-,15-/m0/s1
• InChIKey: SKUORXVXJSTGKX-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[4,5-dimethyl-2-(pyrrol-1-yl)thiophene-3-carbonyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-{[4,5-dimethyl-2-(1H-pyrrol-1-yl)-3-thienyl]carbonyl}-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.570987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5698898
• LogD (pH = 7.4): 0.6321734
• Log P: 2.369751
• Molar Refractivity: 113.278 cm^3
• Polarizability: 39.414455 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.03
• LOG S: -2.81
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 4