tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C35H53N3O4 — CID 18026208

About tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18026208) has the molecular formula C35H53N3O4 and a molecular weight of 579.83 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18026208
• Molecular Formula: C35H53N3O4
• Molecular Weight: 579.83 g/mol
• Exact Mass: 579.40
• IUPAC Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)Nc1c(C)cccc1C)c1ccccc1
• InChI: InChI=1S/C35H53N3O4/c1-9-11-12-13-14-18-24-38(33(40)30(25(3)10-2)37-34(41)42-35(6,7)8)31(28-22-16-15-17-23-28)32(39)36-29-26(4)20-19-21-27(29)5/h15-17,19-23,25,30-31H,9-14,18,24H2,1-8H3,(H,36,39)(H,37,41)
• InChIKey: IOHLOIRHTAQJOV-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.83
LogP ≤ 5	8.11
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)-2-oxo-1-phenylethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18026208) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate is CCCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)Nc1c(C)cccc1C)c1ccccc1.

What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is IOHLOIRHTAQJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N3O4/c1-9-11-12-13-14-18-24-38(33(40)30(25(3)10-2)37-34(41)42-35(6,7)8)31(28-22-16-15-17-23-28)32(39)36-29-26(4)20-19-21-27(29)5/h15-17,19-23,25,30-31H,9-14,18,24H2,1-8H3,(H,36,39)(H,37,41).

What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 579.83 g/mol, XLogP of 8.11, 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)-2-oxo-1-phenylethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18026208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).