(2S)-3-phenyl-2-{[(1r,4r)-4-({[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]formamido}methyl)cyclohexyl]formamido}propanoic acid

• ChemBase ID: 212728
• Molecular Formular: C27H39N3O6
• Molecular Mass: 501.61506
• Monoisotopic Mass: 501.28388598
• SMILES: C(=O)(N1[C@H](C(=O)NC[C@@H]2CC[C@@H](C(=O)N[C@H](C(=O)O)Cc3ccccc3)CC2)CCC1)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H39N3O6/c1-27(2,3)36-26(35)30-15-7-10-22(30)24(32)28-17-19-11-13-20(14-12-19)23(31)29-21(25(33)34)16-18-8-5-4-6-9-18/h4-6,8-9,19-22H,7,10-17H2,1-3H3,(H,28,32)(H,29,31)(H,33,34)/t19-,20-,21-,22-/m0/s1
• InChIKey: VKAGXPJDNNXJEH-CMOCDZPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-{[(1r,4r)-4-({[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]formamido}methyl)cyclohexyl]formamido}propanoic acid
• IUPAC Traditional name: (2S)-3-phenyl-2-{[(1r,4r)-4-({[(2S)-1-(tert-butoxycarbonyl)pyrrolidin-2-yl]formamido}methyl)cyclohexyl]formamido}propanoic acid

Database IDs

• PubChem SID: 164268638
• PubChem CID: 16404624

CALCULATED PROPERTIES

• Acid pKa: 4.1130075
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6582673
• LogD (pH = 7.4): -0.031108338
• Log P: 3.0596201
• Molar Refractivity: 133.6796 cm^3
• Polarizability: 52.424046 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds