(2S)-2-({1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl}formamido)-N-(4-ethylphenyl)-3-methylbutanamide

• ChemBase ID: 206755
• Molecular Formular: C28H38N4O3
• Molecular Mass: 478.62632
• Monoisotopic Mass: 478.2943911
• SMILES: C(=O)([C@@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)N)CC1)C(C)C)Nc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)NC(=O)[C@H](C(C)C)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)N
• InChI: InChI=1S/C28H38N4O3/c1-4-20-10-12-23(13-11-20)30-27(34)25(19(2)3)31-26(33)22-14-16-32(17-15-22)28(35)24(29)18-21-8-6-5-7-9-21/h5-13,19,22,24-25H,4,14-18,29H2,1-3H3,(H,30,34)(H,31,33)/t24-,25-/m0/s1
• InChIKey: XDUSXHYCZFYPIH-DQEYMECFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl}formamido)-N-(4-ethylphenyl)-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl}formamido)-N-(4-ethylphenyl)-3-methylbutanamide

Database IDs

• PubChem SID: 164262665
• PubChem CID: 16401685

CALCULATED PROPERTIES

• Acid pKa: 12.700489
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1428602
• LogD (pH = 7.4): 2.836844
• Log P: 3.5344033
• Molar Refractivity: 139.3263 cm^3
• Polarizability: 53.72142 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds