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

• ChemBase ID: 205219
• 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)NC(c2ccccc2)C)C)CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NC(c1ccccc1)C)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C33H43N5O5/c1-21(23-11-7-6-8-12-23)35-29(39)22(2)36-30(40)24-15-17-38(18-16-24)31(41)28(37-32(42)43-33(3,4)5)19-25-20-34-27-14-10-9-13-26(25)27/h6-14,20-22,24,28,34H,15-19H2,1-5H3,(H,35,39)(H,36,40)(H,37,42)/t21?,22-,28-/m0/s1
• InChIKey: LGUCCFIXIDIYBS-MVEWVTEXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261129
• PubChem CID: 16401319

CALCULATED PROPERTIES

• Acid pKa: 12.647238
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 3.403257
• LogD (pH = 7.4): 3.403255
• Log P: 3.4032571
• Molar Refractivity: 164.121 cm^3
• Polarizability: 64.90711 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