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

• ChemBase ID: 205855
• Molecular Formular: C33H43N5O5
• Molecular Mass: 589.72502
• Monoisotopic Mass: 589.3264195
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)CC)C)CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: CCc1ccc(cc1)NC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C33H43N5O5/c1-6-22-11-13-25(14-12-22)36-29(39)21(2)35-30(40)23-15-17-38(18-16-23)31(41)28(37-32(42)43-33(3,4)5)19-24-20-34-27-10-8-7-9-26(24)27/h7-14,20-21,23,28,34H,6,15-19H2,1-5H3,(H,35,40)(H,36,39)(H,37,42)/t21-,28-/m0/s1
• InChIKey: ILDVRPJGJZELJL-KMRXNPHXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261765
• PubChem CID: 16401466

CALCULATED PROPERTIES

• Acid pKa: 12.579147
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 4.237767
• LogD (pH = 7.4): 4.237765
• Log P: 4.2377677
• Molar Refractivity: 166.2902 cm^3
• Polarizability: 64.82041 Å^3
• Polar Surface Area: 132.63 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds