(2S)-1-[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanamido]methyl}cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 212951
• 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)C(CC)C)CC2)[C@H](C(=O)O)CCC1
• Canonical SMILES: CCC([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/c1-6-15(2)19(26-23(32)33-24(3,4)5)20(28)25-14-16-9-11-17(12-10-16)21(29)27-13-7-8-18(27)22(30)31/h15-19H,6-14H2,1-5H3,(H,25,28)(H,26,32)(H,30,31)/t15?,16-,17-,18-,19-/m0/s1
• InChIKey: PYWOGPFZMJSBBH-WNBKYALVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanamido]methyl}cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(1r,4r)-4-{[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanamido]methyl}cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164268861
• PubChem CID: 16404769

CALCULATED PROPERTIES

• Acid pKa: 4.054648
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2782221
• LogD (pH = 7.4): -0.39156097
• 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: Rare Derivatives of Natural Compounds