(2R)-2-phenyl-2-{[(1r,4r)-4-({[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]formamido}methyl)cyclohexyl]formamido}acetic acid

• ChemBase ID: 211809
• Molecular Formular: C26H37N3O6
• Molecular Mass: 487.58848
• Monoisotopic Mass: 487.26823592
• SMILES: C(=O)(N1[C@H](C(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C(=O)O)c3ccccc3)CC2)CCC1)OC(C)(C)C
• Canonical SMILES: O=C([C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)N[C@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C26H37N3O6/c1-26(2,3)35-25(34)29-15-7-10-20(29)23(31)27-16-17-11-13-19(14-12-17)22(30)28-21(24(32)33)18-8-5-4-6-9-18/h4-6,8-9,17,19-21H,7,10-16H2,1-3H3,(H,27,31)(H,28,30)(H,32,33)/t17-,19-,20-,21+/m0/s1
• InChIKey: IPMNTSUIIMMKHF-ZIBCJSCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-phenyl-2-{[(1r,4r)-4-({[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]formamido}methyl)cyclohexyl]formamido}acetic acid
• IUPAC Traditional name: (R)-phenyl({[(1r,4r)-4-({[(2S)-1-(tert-butoxycarbonyl)pyrrolidin-2-yl]formamido}methyl)cyclohexyl]formamido})acetic acid

Database IDs

• PubChem SID: 164267719
• PubChem CID: 16404085

CALCULATED PROPERTIES

• Acid pKa: 3.9648738
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2277106
• LogD (pH = 7.4): -0.40791926
• Log P: 2.7709591
• Molar Refractivity: 128.9246 cm^3
• Polarizability: 50.586395 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds