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

• ChemBase ID: 210985
• Molecular Formular: C24H41N3O6
• Molecular Mass: 467.59884
• Monoisotopic Mass: 467.29953605
• SMILES: C(=O)(N1[C@H](C(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C(=O)O)C(CC)C)CC2)CCC1)OC(C)(C)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C24H41N3O6/c1-6-15(2)19(22(30)31)26-20(28)17-11-9-16(10-12-17)14-25-21(29)18-8-7-13-27(18)23(32)33-24(3,4)5/h15-19H,6-14H2,1-5H3,(H,25,29)(H,26,28)(H,30,31)/t15?,16-,17-,18-,19-/m0/s1
• InChIKey: FPGCWHRLVNLPSA-WNBKYALVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266895
• PubChem CID: 16403592

CALCULATED PROPERTIES

• Acid pKa: 4.233311
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4480934
• LogD (pH = 7.4): -0.2751957
• Log P: 2.7353578
• Molar Refractivity: 122.6572 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