(2S,4S)-4-amino-1-[(2S)-2-acetamido-4-methylpentanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 582244
• Molecular Formular: C16H30N4O3
• Molecular Mass: 326.4344
• Monoisotopic Mass: 326.23179084
• SMILES: N1(C(=O)[C@@H](NC(=O)C)CC(C)C)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: CC(C[C@@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N)NC(=O)C)C
• InChI: InChI=1S/C16H30N4O3/c1-9(2)6-13(19-11(5)21)16(23)20-8-12(17)7-14(20)15(22)18-10(3)4/h9-10,12-14H,6-8,17H2,1-5H3,(H,18,22)(H,19,21)/t12-,13-,14-/m0/s1
• InChIKey: ONQCSBLZDQNJSF-IHRRRGAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[(2S)-2-acetamido-4-methylpentanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[(2S)-2-acetamido-4-methylpentanoyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-1-[(2S)-2-(acetylamino)-4-methylpentanoyl]-4-amino-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.076528
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.773775
• LogD (pH = 7.4): -2.571955
• Log P: -0.834071
• Molar Refractivity: 87.4629 cm^3
• Polarizability: 34.65291 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.02
• LOG S: -2.87
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6