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

• ChemBase ID: 212698
• Molecular Formular: C28H41N3O6
• Molecular Mass: 515.64164
• Monoisotopic Mass: 515.29953605
• SMILES: N1(C(=O)[C@@H](NC(=O)C2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2)C(CC)C)[C@H](C(=O)O)CCC1
• Canonical SMILES: CCC([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/C28H41N3O6/c1-6-19(2)22(23(32)31-16-10-13-21(31)24(33)34)29-25(35)28(20-11-8-7-9-12-20)14-17-30(18-15-28)26(36)37-27(3,4)5/h7-9,11-12,19,21-22H,6,10,13-18H2,1-5H3,(H,29,35)(H,33,34)/t19?,21-,22-/m0/s1
• InChIKey: AZJYINMKJJVQRG-GFUWAVFVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268608
• PubChem CID: 16404606

CALCULATED PROPERTIES

• Acid pKa: 3.82049
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7025235
• LogD (pH = 7.4): 0.13207842
• Log P: 3.384935
• Molar Refractivity: 138.5469 cm^3
• Polarizability: 54.256844 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