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

• ChemBase ID: 201888
• Molecular Formular: C24H39ClN4O4S
• Molecular Mass: 515.10886
• Monoisotopic Mass: 514.23805443
• SMILES: N(C(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1)[C@H](C(=O)NCc1ccc(cc1)OC)C(C)C.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccc(cc1)OC)C(C)C)N.Cl
• InChI: InChI=1S/C24H38N4O4S.ClH/c1-16(2)21(23(30)26-15-17-5-7-19(32-3)8-6-17)27-22(29)18-9-12-28(13-10-18)24(31)20(25)11-14-33-4;/h5-8,16,18,20-21H,9-15,25H2,1-4H3,(H,26,30)(H,27,29);1H/t20-,21-;/m0./s1
• InChIKey: YIHGWRAGWDZNHG-GUTACTQSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257798
• PubChem CID: 52993905

CALCULATED PROPERTIES

• Acid pKa: 12.578602
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.545129
• LogD (pH = 7.4): 0.075676486
• Log P: 1.1207488
• Molar Refractivity: 131.6712 cm^3
• Polarizability: 51.64629 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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