tert-butyl N-[2-(4-{[(1S)-1-[(4-fluorophenyl)carbamoyl]-2-(1H-indol-3-yl)ethyl]carbamoyl}piperidin-1-yl)-2-oxoethyl]carbamate

• ChemBase ID: 202239
• Molecular Formular: C30H36FN5O5
• Molecular Mass: 565.6357432
• Monoisotopic Mass: 565.2700475
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)Nc1ccc(F)cc1)NC(=O)C1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(OC(C)(C)C)NCC(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)F)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H36FN5O5/c1-30(2,3)41-29(40)33-18-26(37)36-14-12-19(13-15-36)27(38)35-25(28(39)34-22-10-8-21(31)9-11-22)16-20-17-32-24-7-5-4-6-23(20)24/h4-11,17,19,25,32H,12-16,18H2,1-3H3,(H,33,40)(H,34,39)(H,35,38)/t25-/m0/s1
• InChIKey: FOLLZYYVVXVPAD-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(4-{[(1S)-1-[(4-fluorophenyl)carbamoyl]-2-(1H-indol-3-yl)ethyl]carbamoyl}piperidin-1-yl)-2-oxoethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(4-{[(1S)-1-[(4-fluorophenyl)carbamoyl]-2-(1H-indol-3-yl)ethyl]carbamoyl}piperidin-1-yl)-2-oxoethyl]carbamate

Database IDs

• PubChem SID: 164258149
• PubChem CID: 16400038

CALCULATED PROPERTIES

• Acid pKa: 11.928701
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.8537147
• LogD (pH = 7.4): 2.8537037
• Log P: 2.8537152
• Molar Refractivity: 152.3705 cm^3
• Polarizability: 59.057644 Å^3
• Polar Surface Area: 132.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds