(2S,4S)-N-ethyl-4-[2-(propylsulfanyl)acetamido]-1-(1H-pyrrole-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 856458
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: N1(C(=O)c2c[nH]cc2)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CSCCC
• Canonical SMILES: CCCSCC(=O)N[C@H]1C[C@H](N(C1)C(=O)c1cc[nH]c1)C(=O)NCC
• InChI: InChI=1S/C17H26N4O3S/c1-3-7-25-11-15(22)20-13-8-14(16(23)19-4-2)21(10-13)17(24)12-5-6-18-9-12/h5-6,9,13-14,18H,3-4,7-8,10-11H2,1-2H3,(H,19,23)(H,20,22)/t13-,14-/m0/s1
• InChIKey: AZGOKSWVSFTHPO-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-[2-(propylsulfanyl)acetamido]-1-(1H-pyrrole-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-[2-(propylsulfanyl)acetamido]-1-(1H-pyrrole-3-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-{[(propylthio)acetyl]amino}-1-(1H-pyrrol-3-ylcarbonyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.504377
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.17379501
• LogD (pH = 7.4): 0.173795
• Log P: 0.17379503
• Molar Refractivity: 98.7482 cm^3
• Polarizability: 37.77077 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -1.36
• LOG S: -2.02
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 8