tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C35H53N3O4 — CID 18218040

About tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18218040) has the molecular formula C35H53N3O4 and a molecular weight of 579.83 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18218040
• Molecular Formula: C35H53N3O4
• Molecular Weight: 579.83 g/mol
• Exact Mass: 579.40
• IUPAC Name: tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(CC)cc1
• InChI: InChI=1S/C35H53N3O4/c1-8-10-11-12-13-17-24-38(31(32(39)36-26(3)4)29-22-20-27(9-2)21-23-29)33(40)30(25-28-18-15-14-16-19-28)37-34(41)42-35(5,6)7/h14-16,18-23,26,30-31H,8-13,17,24-25H2,1-7H3,(H,36,39)(H,37,41)
• InChIKey: GQILPNQXYJLHHZ-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.83
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18218040) is tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(CC)cc1.

What is the InChIKey of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is GQILPNQXYJLHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N3O4/c1-8-10-11-12-13-17-24-38(31(32(39)36-26(3)4)29-22-20-27(9-2)21-23-29)33(40)30(25-28-18-15-14-16-19-28)37-34(41)42-35(5,6)7/h14-16,18-23,26,30-31H,8-13,17,24-25H2,1-7H3,(H,36,39)(H,37,41).

What are the key properties of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 579.83 g/mol, XLogP of 7.14, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18218040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).