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

C32H46N4O5 — CID 18054423

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

tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18054423) has the molecular formula C32H46N4O5 and a molecular weight of 566.74 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18054423
• Molecular Formula: C32H46N4O5
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.35
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-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)c1ccccc1
• InChI: InChI=1S/C32H46N4O5/c1-7-8-9-10-14-20-36(30(39)25(21-26(33)37)34-31(40)41-32(4,5)6)28(24-18-12-11-13-19-24)29(38)35-27-22(2)16-15-17-23(27)3/h11-13,15-19,25,28H,7-10,14,20-21H2,1-6H3,(H2,33,37)(H,34,40)(H,35,38)
• InChIKey: WQXTZOKEUDBBCB-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	5.55
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)-2-oxo-1-phenylethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18054423) is tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-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)c1ccccc1.

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

The InChIKey is WQXTZOKEUDBBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O5/c1-7-8-9-10-14-20-36(30(39)25(21-26(33)37)34-31(40)41-32(4,5)6)28(24-18-12-11-13-19-24)29(38)35-27-22(2)16-15-17-23(27)3/h11-13,15-19,25,28H,7-10,14,20-21H2,1-6H3,(H2,33,37)(H,34,40)(H,35,38).

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

tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 566.74 g/mol, XLogP of 5.55, 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)-2-oxo-1-phenylethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18054423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).