N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 693245
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2n(ccc2)C)C1)C(=O)CSC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CSC)NC(=O)c1cccn1C
• InChI: InChI=1S/C16H24N4O3S/c1-4-17-15(22)13-8-11(9-20(13)14(21)10-24-3)18-16(23)12-6-5-7-19(12)2/h5-7,11,13H,4,8-10H2,1-3H3,(H,17,22)(H,18,23)/t11-,13-/m0/s1
• InChIKey: PLGWSSMIUITEHD-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-{[(1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-1-[(methylthio)acetyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.234361
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.45808026
• LogD (pH = 7.4): -0.45808017
• Log P: -0.45808017
• Molar Refractivity: 94.2006 cm^3
• Polarizability: 35.859657 Å^3
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.51
• LOG S: -2.21
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 6