(1r,4r)-4-{[(2S)-4-(methylsulfanyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]butanamido]methyl}cyclohexane-1-carboxylic acid hydrochloride

• ChemBase ID: 211889
• Molecular Formular: C23H34ClN3O4S
• Molecular Mass: 484.05176
• Monoisotopic Mass: 483.19585526
• SMILES: C(=O)(N[C@H](C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)CCSC)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C23H33N3O4S.ClH/c1-31-11-10-19(21(27)25-13-15-6-8-16(9-7-15)23(29)30)26-22(28)20-12-17-4-2-3-5-18(17)14-24-20;/h2-5,15-16,19-20,24H,6-14H2,1H3,(H,25,27)(H,26,28)(H,29,30);1H/t15-,16-,19-,20-;/m0./s1
• InChIKey: LTCBPHYTOYYHPV-CBBDOVGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[(2S)-4-(methylsulfanyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]butanamido]methyl}cyclohexane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: (1r,4r)-4-{[(2S)-4-(methylsulfanyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]butanamido]methyl}cyclohexane-1-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 164267799
• PubChem CID: 24747795

CALCULATED PROPERTIES

• Acid pKa: 3.9776247
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.32386392
• LogD (pH = 7.4): -0.51095986
• Log P: -0.32372656
• Molar Refractivity: 121.5354 cm^3
• Polarizability: 47.70444 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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