(2S)-3-methyl-2-{[(1r,4r)-4-{[(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanamido]methyl}cyclohexyl]formamido}pentanoic acid

• ChemBase ID: 214344
• Molecular Formular: C25H45N3O6
• Molecular Mass: 483.6413
• Monoisotopic Mass: 483.33083618
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@H](NC(=O)OC(C)(C)C)CC(C)C)CC1)[C@H](C(=O)O)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@H](NC(=O)OC(C)(C)C)CC(C)C)C
• InChI: InChI=1S/C25H45N3O6/c1-8-16(4)20(23(31)32)28-21(29)18-11-9-17(10-12-18)14-26-22(30)19(13-15(2)3)27-24(33)34-25(5,6)7/h15-20H,8-14H2,1-7H3,(H,26,30)(H,27,33)(H,28,29)(H,31,32)/t16?,17-,18-,19-,20+/m1/s1
• InChIKey: NVNOPLSRTSMGCB-MFJHFAHRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270254
• PubChem CID: 16405340

CALCULATED PROPERTIES

• Acid pKa: 4.233311
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.429538
• LogD (pH = 7.4): 0.7062487
• Log P: 3.7168024
• Molar Refractivity: 128.6417 cm^3
• Polarizability: 50.93455 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds