(2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide hydrochloride

• ChemBase ID: 207894
• Molecular Formular: C25H41ClN4O4
• Molecular Mass: 497.07044
• Monoisotopic Mass: 496.28163349
• SMILES: N(C(=O)C1CCN(C(=O)[C@H](CC(C)C)N)CC1)[C@H](C(=O)NCc1ccc(cc1)OC)C(C)C.Cl
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H](C(C)C)NC(=O)C1CCN(CC1)C(=O)[C@H](CC(C)C)N.Cl
• InChI: InChI=1S/C25H40N4O4.ClH/c1-16(2)14-21(26)25(32)29-12-10-19(11-13-29)23(30)28-22(17(3)4)24(31)27-15-18-6-8-20(33-5)9-7-18;/h6-9,16-17,19,21-22H,10-15,26H2,1-5H3,(H,27,31)(H,28,30);1H/t21-,22-;/m0./s1
• InChIKey: SJKLPPOUENUYFJ-VROPFNGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide hydrochloride
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide hydrochloride

Database IDs

• PubChem SID: 164263804
• PubChem CID: 52994035

CALCULATED PROPERTIES

• Acid pKa: 12.50748
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9518924
• LogD (pH = 7.4): 0.66327506
• Log P: 1.7234305
• Molar Refractivity: 128.2561 cm^3
• Polarizability: 50.42163 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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