tert-butyl (2S)-2-(4-{[(1S)-1-{[(2-methoxyphenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidine-1-carbonyl)pyrrolidine-1-carboxylate

• ChemBase ID: 202781
• Molecular Formular: C27H40N4O6
• Molecular Mass: 516.6297
• Monoisotopic Mass: 516.29478502
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)NCc3c(OC)cccc3)C)CC2)CCC1
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C27H40N4O6/c1-18(23(32)28-17-20-9-6-7-11-22(20)36-5)29-24(33)19-12-15-30(16-13-19)25(34)21-10-8-14-31(21)26(35)37-27(2,3)4/h6-7,9,11,18-19,21H,8,10,12-17H2,1-5H3,(H,28,32)(H,29,33)/t18-,21-/m0/s1
• InChIKey: FVIBWHVCUMNZLO-RXVVDRJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(4-{[(1S)-1-{[(2-methoxyphenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidine-1-carbonyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(4-{[(1S)-1-{[(2-methoxyphenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidine-1-carbonyl)pyrrolidine-1-carboxylate

Database IDs

• PubChem SID: 164258691
• PubChem CID: 16400352

CALCULATED PROPERTIES

• Acid pKa: 12.548548
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3465878
• LogD (pH = 7.4): 1.3465854
• Log P: 1.3465881
• Molar Refractivity: 138.149 cm^3
• Polarizability: 53.803265 Å^3
• Polar Surface Area: 117.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds