tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate

C33H48N4O5 — CID 18054483

About tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18054483) has the molecular formula C33H48N4O5 and a molecular weight of 580.77 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18054483
• Molecular Formula: C33H48N4O5
• Molecular Weight: 580.77 g/mol
• Exact Mass: 580.36
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccc(C)cc1
• InChI: InChI=1S/C33H48N4O5/c1-8-9-10-11-12-20-37(31(40)26(21-27(34)38)35-32(41)42-33(5,6)7)29(25-18-16-22(2)17-19-25)30(39)36-28-23(3)14-13-15-24(28)4/h13-19,26,29H,8-12,20-21H2,1-7H3,(H2,34,38)(H,35,41)(H,36,39)
• InChIKey: ALQFPVVSVQECFE-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.77
LogP ≤ 5	5.86
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-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18054483) is tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate is CCCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccc(C)cc1.

What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is ALQFPVVSVQECFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O5/c1-8-9-10-11-12-20-37(31(40)26(21-27(34)38)35-32(41)42-33(5,6)7)29(25-18-16-22(2)17-19-25)30(39)36-28-23(3)14-13-15-24(28)4/h13-19,26,29H,8-12,20-21H2,1-7H3,(H2,34,38)(H,35,41)(H,36,39).

What are the key properties of tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 580.77 g/mol, XLogP of 5.86, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18054483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).