(2S,4S)-4-{2-[(dimethylcarbamoyl)amino]acetamido}-N-ethyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 548418
• Molecular Formular: C18H29N5O4
• Molecular Mass: 379.45396
• Monoisotopic Mass: 379.22195443
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CNC(=O)N(C)C)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)C)NC(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C18H29N5O4/c1-5-19-17(25)15-8-13(21-16(24)9-20-18(26)22(3)4)10-23(15)11-14-7-6-12(2)27-14/h6-7,13,15H,5,8-11H2,1-4H3,(H,19,25)(H,20,26)(H,21,24)/t13-,15-/m0/s1
• InChIKey: KKECCRSBQCATDV-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-{2-[(dimethylcarbamoyl)amino]acetamido}-N-ethyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-{2-[(dimethylcarbamoyl)amino]acetamido}-N-ethyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-({N-[(dimethylamino)carbonyl]glycyl}amino)-N-ethyl-1-[(5-methyl-2-furyl)methyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.247829
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3932638
• LogD (pH = 7.4): -1.431342
• Log P: -1.3834804
• Molar Refractivity: 100.6725 cm^3
• Polarizability: 38.53536 Å^3
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.79
• LOG S: -2.6
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 7