(2S)-2-({1-[(2S,3R)-2-amino-3-methylpentanoyl]piperidin-4-yl}formamido)-N-(4-methylphenyl)-3-phenylpropanamide hydrochloride

• ChemBase ID: 214054
• Molecular Formular: C28H39ClN4O3
• Molecular Mass: 515.08726
• Monoisotopic Mass: 514.27106881
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)C)Cc2ccccc2)CC1)[C@@H](N)[C@@H](CC)C.Cl
• Canonical SMILES: CC[C@H]([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)C)Cc1ccccc1)N)C.Cl
• InChI: InChI=1S/C28H38N4O3.ClH/c1-4-20(3)25(29)28(35)32-16-14-22(15-17-32)26(33)31-24(18-21-8-6-5-7-9-21)27(34)30-23-12-10-19(2)11-13-23;/h5-13,20,22,24-25H,4,14-18,29H2,1-3H3,(H,30,34)(H,31,33);1H/t20-,24+,25+;/m1./s1
• InChIKey: UJNDCQIDCCESIF-OBKBMVPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S,3R)-2-amino-3-methylpentanoyl]piperidin-4-yl}formamido)-N-(4-methylphenyl)-3-phenylpropanamide hydrochloride
• IUPAC Traditional name: (2S)-2-({1-[(2S,3R)-2-amino-3-methylpentanoyl]piperidin-4-yl}formamido)-N-(4-methylphenyl)-3-phenylpropanamide hydrochloride

Database IDs

• PubChem SID: 164269964
• PubChem CID: 52994200

CALCULATED PROPERTIES

• Acid pKa: 12.695485
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.81913024
• LogD (pH = 7.4): 2.4069026
• Log P: 3.5344033
• Molar Refractivity: 139.3263 cm^3
• Polarizability: 53.72224 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds