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

• ChemBase ID: 211322
• Molecular Formular: C27H37N3O6
• Molecular Mass: 499.59918
• Monoisotopic Mass: 499.26823592
• SMILES: C(=O)(N1[C@H](C(=O)O)CCC1)C1(CCN(C(=O)[C@H]2N(C(=O)OC(C)(C)C)CCC2)CC1)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)C1(CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C27H37N3O6/c1-26(2,3)36-25(35)30-16-7-11-20(30)22(31)28-17-13-27(14-18-28,19-9-5-4-6-10-19)24(34)29-15-8-12-21(29)23(32)33/h4-6,9-10,20-21H,7-8,11-18H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
• InChIKey: SCBPAOSXGHUPNU-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267232
• PubChem CID: 16403798

CALCULATED PROPERTIES

• Acid pKa: 3.8544755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.67593247
• LogD (pH = 7.4): -0.91098005
• Log P: 2.3255367
• Molar Refractivity: 132.6394 cm^3
• Polarizability: 51.70412 Å^3
• Polar Surface Area: 107.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds