(2S)-1-{1-[(3S)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4-phenylpiperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 214048
• Molecular Formular: C32H39N3O6
• Molecular Mass: 561.66856
• Monoisotopic Mass: 561.28388598
• SMILES: N1([C@H](C(=O)N2CCC(C(=O)N3[C@H](C(=O)O)CCC3)(CC2)c2ccccc2)Cc2c(C1)cccc2)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)C1(CCN(CC1)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C32H39N3O6/c1-31(2,3)41-30(40)35-21-23-11-8-7-10-22(23)20-26(35)27(36)33-18-15-32(16-19-33,24-12-5-4-6-13-24)29(39)34-17-9-14-25(34)28(37)38/h4-8,10-13,25-26H,9,14-21H2,1-3H3,(H,37,38)/t25-,26-/m0/s1
• InChIKey: LUDIRDCOAWYFFR-UIOOFZCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{1-[(3S)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4-phenylpiperidine-4-carbonyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-{1-[(3S)-2-(tert-butoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-4-phenylpiperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164269958
• PubChem CID: 16405261

CALCULATED PROPERTIES

• Acid pKa: 3.8544755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0344965
• LogD (pH = 7.4): 0.44758412
• Log P: 3.6841009
• Molar Refractivity: 153.0206 cm^3
• Polarizability: 59.41608 Å^3
• Polar Surface Area: 107.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds