(2S)-1-[(2R)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 213640
• Molecular Formular: C27H39N3O6
• Molecular Mass: 501.61506
• Monoisotopic Mass: 501.28388598
• SMILES: N1(C(=O)[C@H](NC(=O)C2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2)C(C)C)[C@H](C(=O)O)CCC1
• Canonical SMILES: CC([C@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1)C
• InChI: InChI=1S/C27H39N3O6/c1-18(2)21(22(31)30-15-9-12-20(30)23(32)33)28-24(34)27(19-10-7-6-8-11-19)13-16-29(17-14-27)25(35)36-26(3,4)5/h6-8,10-11,18,20-21H,9,12-17H2,1-5H3,(H,28,34)(H,32,33)/t20-,21+/m0/s1
• InChIKey: PKVHTCJYPKFPHM-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2R)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(2R)-2-{[1-(tert-butoxycarbonyl)-4-phenylpiperidin-4-yl]formamido}-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164269550
• PubChem CID: 16405156

CALCULATED PROPERTIES

• Acid pKa: 3.7692473
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2084602
• LogD (pH = 7.4): -0.33587337
• Log P: 2.9403663
• Molar Refractivity: 133.9459 cm^3
• Polarizability: 52.422153 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds