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

• ChemBase ID: 208750
• Molecular Formular: C26H37N3O6
• Molecular Mass: 487.58848
• Monoisotopic Mass: 487.26823592
• 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)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C26H37N3O6/c1-16(22(30)27-14-17-9-11-18(12-10-17)24(32)33)28-23(31)21-13-19-7-5-6-8-20(19)15-29(21)25(34)35-26(2,3)4/h5-8,16-18,21H,9-15H2,1-4H3,(H,27,30)(H,28,31)(H,32,33)/t16-,17-,18-,21-/m0/s1
• InChIKey: HLXFYZFPHKLXIS-NTLWEQJWSA-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}propanamido]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}propanamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164264660
• PubChem CID: 16402407

CALCULATED PROPERTIES

• Acid pKa: 4.2777357
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.516447
• LogD (pH = 7.4): -0.2172348
• Log P: 2.761858
• Molar Refractivity: 129.4418 cm^3
• Polarizability: 50.585255 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds