(2S)-1-[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanamido]methyl}cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 211632
• Molecular Formular: C24H41N3O6
• Molecular Mass: 467.59884
• Monoisotopic Mass: 467.29953605
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)CC2)[C@H](C(=O)O)CCC1
• Canonical SMILES: CC(C[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C24H41N3O6/c1-15(2)13-18(26-23(32)33-24(3,4)5)20(28)25-14-16-8-10-17(11-9-16)21(29)27-12-6-7-19(27)22(30)31/h15-19H,6-14H2,1-5H3,(H,25,28)(H,26,32)(H,30,31)/t16-,17-,18-,19-/m0/s1
• InChIKey: YEPOGTXYAXRJEE-VJANTYMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanamido]methyl}cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(1r,4r)-4-{[(2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanamido]methyl}cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164267542
• PubChem CID: 16403981

CALCULATED PROPERTIES

• Acid pKa: 4.054648
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2002684
• LogD (pH = 7.4): -0.4695147
• Log P: 2.657404
• Molar Refractivity: 122.7342 cm^3
• Polarizability: 48.38559 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds