(2R)-2-({1-[(3S)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4-phenylpiperidin-4-yl}formamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 214261
• Molecular Formular: C32H41N3O6S
• Molecular Mass: 595.74944
• Monoisotopic Mass: 595.27160705
• SMILES: N1([C@H](C(=O)N2CCC(C(=O)N[C@@H](C(=O)O)CCSC)(CC2)c2ccccc2)Cc2c(C1)cccc2)C(=O)OC(C)(C)C
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C32H41N3O6S/c1-31(2,3)41-30(40)35-21-23-11-9-8-10-22(23)20-26(35)27(36)34-17-15-32(16-18-34,24-12-6-5-7-13-24)29(39)33-25(28(37)38)14-19-42-4/h5-13,25-26H,14-21H2,1-4H3,(H,33,39)(H,37,38)/t25-,26+/m1/s1
• InChIKey: KQGTVUJTCCADAP-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({1-[(3S)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4-phenylpiperidin-4-yl}formamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2R)-2-({1-[(3S)-2-(tert-butoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-4-phenylpiperidin-4-yl}formamido)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164270171
• PubChem CID: 16405317

CALCULATED PROPERTIES

• Acid pKa: 3.9086914
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4655426
• LogD (pH = 7.4): 0.85378355
• Log P: 4.062864
• Molar Refractivity: 162.4202 cm^3
• Polarizability: 63.202393 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds