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

• ChemBase ID: 214629
• Molecular Formular: C31H38N4O7
• Molecular Mass: 578.65602
• Monoisotopic Mass: 578.27404958
• SMILES: N1([C@H](C(=O)N2CCC(C(=O)N[C@H](CC(=O)N)C(=O)O)(CC2)c2ccccc2)Cc2c(C1)cccc2)C(=O)OC(C)(C)C
• Canonical SMILES: NC(=O)C[C@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C31H38N4O7/c1-30(2,3)42-29(41)35-19-21-10-8-7-9-20(21)17-24(35)26(37)34-15-13-31(14-16-34,22-11-5-4-6-12-22)28(40)33-23(27(38)39)18-25(32)36/h4-12,23-24H,13-19H2,1-3H3,(H2,32,36)(H,33,40)(H,38,39)/t23-,24+/m1/s1
• InChIKey: CNTXDOYFHRQVFM-RPWUZVMVSA-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)-3-carbamoylpropanoic acid
• IUPAC Traditional name: (2R)-2-({1-[(3S)-2-(tert-butoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-carbamoylpropanoic acid

Database IDs

• PubChem SID: 164270539
• PubChem CID: 16405404

CALCULATED PROPERTIES

• Acid pKa: 3.7365654
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.19920033
• LogD (pH = 7.4): -1.3276902
• Log P: 1.9626807
• Molar Refractivity: 153.1891 cm^3
• Polarizability: 59.55283 Å^3
• Polar Surface Area: 159.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds