tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate

C36H54N4O5 — CID 18066258

About tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18066258) has the molecular formula C36H54N4O5 and a molecular weight of 622.85 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18066258
• Molecular Formula: C36H54N4O5
• Molecular Weight: 622.85 g/mol
• Exact Mass: 622.41
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccc(CC)cc1
• InChI: InChI=1S/C36H54N4O5/c1-8-10-11-12-13-14-24-40(34(43)29(22-23-30(37)41)38-35(44)45-36(5,6)7)32(28-20-18-27(9-2)19-21-28)33(42)39-31-25(3)16-15-17-26(31)4/h15-21,29,32H,8-14,22-24H2,1-7H3,(H2,37,41)(H,38,44)(H,39,42)
• InChIKey: ZISQDDHJKQRFQM-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.85
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18066258) is tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate is CCCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccc(CC)cc1.

What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is ZISQDDHJKQRFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N4O5/c1-8-10-11-12-13-14-24-40(34(43)29(22-23-30(37)41)38-35(44)45-36(5,6)7)32(28-20-18-27(9-2)19-21-28)33(42)39-31-25(3)16-15-17-26(31)4/h15-21,29,32H,8-14,22-24H2,1-7H3,(H2,37,41)(H,38,44)(H,39,42).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 622.85 g/mol, XLogP of 6.89, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18066258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).