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

• ChemBase ID: 213813
• Molecular Formular: C22H36N4O7
• Molecular Mass: 468.54384
• Monoisotopic Mass: 468.25839951
• SMILES: C(=O)(N1[C@H](C(=O)NC[C@@H]2CC[C@@H](C(=O)N[C@H](CC(=O)N)C(=O)O)CC2)CCC1)OC(C)(C)C
• Canonical SMILES: NC(=O)C[C@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H36N4O7/c1-22(2,3)33-21(32)26-10-4-5-16(26)19(29)24-12-13-6-8-14(9-7-13)18(28)25-15(20(30)31)11-17(23)27/h13-16H,4-12H2,1-3H3,(H2,23,27)(H,24,29)(H,25,28)(H,30,31)/t13-,14-,15-,16+/m1/s1
• InChIKey: TYNZHTWVPXSMLI-FPCVCCKLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269723
• PubChem CID: 16405209

CALCULATED PROPERTIES

• Acid pKa: 3.881571
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.6689531
• LogD (pH = 7.4): -3.2684903
• Log P: -0.045460638
• Molar Refractivity: 116.9182 cm^3
• Polarizability: 46.015255 Å^3
• Polar Surface Area: 168.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds