tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C40H55N3O4 — CID 18218065

About tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18218065) has the molecular formula C40H55N3O4 and a molecular weight of 641.90 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18218065
• Molecular Formula: C40H55N3O4
• Molecular Weight: 641.90 g/mol
• Exact Mass: 641.42
• IUPAC Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1cc(C)cc(C)c1
• InChI: InChI=1S/C40H55N3O4/c1-9-10-11-12-13-17-23-43(38(45)34(27-32-21-15-14-16-22-32)41-39(46)47-40(6,7)8)36(33-25-28(2)24-29(3)26-33)37(44)42-35-30(4)19-18-20-31(35)5/h14-16,18-22,24-26,34,36H,9-13,17,23,27H2,1-8H3,(H,41,46)(H,42,44)
• InChIKey: CXABIOSHYYRLOS-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.90
LogP ≤ 5	8.93
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-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18218065) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1cc(C)cc(C)c1.

What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is CXABIOSHYYRLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N3O4/c1-9-10-11-12-13-17-23-43(38(45)34(27-32-21-15-14-16-22-32)41-39(46)47-40(6,7)8)36(33-25-28(2)24-29(3)26-33)37(44)42-35-30(4)19-18-20-31(35)5/h14-16,18-22,24-26,34,36H,9-13,17,23,27H2,1-8H3,(H,41,46)(H,42,44).

What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 641.90 g/mol, XLogP of 8.93, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18218065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).