(1r,4r)-4-{[(2S)-2-{[(3S)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]formamido}-4-(methylsulfanyl)butanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 209199
• Molecular Formular: C28H41N3O6S
• Molecular Mass: 547.70664
• Monoisotopic Mass: 547.27160705
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N[C@H](C(=O)NC[C@@H]2CC[C@@H](C(=O)O)CC2)CCSC)Cc2c(C1)cccc2
• Canonical SMILES: CSCC[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H41N3O6S/c1-28(2,3)37-27(36)31-17-21-8-6-5-7-20(21)15-23(31)25(33)30-22(13-14-38-4)24(32)29-16-18-9-11-19(12-10-18)26(34)35/h5-8,18-19,22-23H,9-17H2,1-4H3,(H,29,32)(H,30,33)(H,34,35)/t18-,19-,22-,23-/m0/s1
• InChIKey: MBSFIHXGCSJSQZ-ZZTDLJEGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[(2S)-2-{[(3S)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]formamido}-4-(methylsulfanyl)butanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-{[(2S)-2-{[(3S)-2-(tert-butoxycarbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]formamido}-4-(methylsulfanyl)butanamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164265109
• PubChem CID: 16402655

CALCULATED PROPERTIES

• Acid pKa: 4.2777357
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1678753
• LogD (pH = 7.4): 0.43419337
• Log P: 3.4132864
• Molar Refractivity: 146.5305 cm^3
• Polarizability: 57.31878 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds