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

• ChemBase ID: 214033
• Molecular Formular: C33H43N3O6
• Molecular Mass: 577.71102
• Monoisotopic Mass: 577.31518611
• SMILES: N1([C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)C(CC)C)(CC2)c2ccccc2)Cc2c(C1)cccc2)C(=O)OC(C)(C)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)c1ccccc1)C
• InChI: InChI=1S/C33H43N3O6/c1-6-22(2)27(29(38)39)34-30(40)33(25-14-8-7-9-15-25)16-18-35(19-17-33)28(37)26-20-23-12-10-11-13-24(23)21-36(26)31(41)42-32(3,4)5/h7-15,22,26-27H,6,16-21H2,1-5H3,(H,34,40)(H,38,39)/t22?,26-,27-/m0/s1
• InChIKey: NBWLCAPFQGXOGJ-ILRLXPBVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269943
• PubChem CID: 16405257

CALCULATED PROPERTIES

• Acid pKa: 3.9908617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2252386
• LogD (pH = 7.4): 1.5792093
• Log P: 4.7434993
• Molar Refractivity: 158.9281 cm^3
• Polarizability: 61.97624 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds