tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate

C32H46N4O6 — CID 18054049

About tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18054049) has the molecular formula C32H46N4O6 and a molecular weight of 582.74 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18054049
• Molecular Formula: C32H46N4O6
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.34
• IUPAC Name: tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(C)cc1C
• InChI: InChI=1S/C32H46N4O6/c1-8-9-10-11-18-36(30(39)26(20-27(33)37)35-31(40)42-32(4,5)6)28(25-17-12-21(2)19-22(25)3)29(38)34-23-13-15-24(41-7)16-14-23/h12-17,19,26,28H,8-11,18,20H2,1-7H3,(H2,33,37)(H,34,38)(H,35,40)
• InChIKey: WVSRZRWSNXNDHD-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.74
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18054049) is tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate is CCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(C)cc1C.

What is the InChIKey of tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is WVSRZRWSNXNDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O6/c1-8-9-10-11-18-36(30(39)26(20-27(33)37)35-31(40)42-32(4,5)6)28(25-17-12-21(2)19-22(25)3)29(38)34-23-13-15-24(41-7)16-14-23/h12-17,19,26,28H,8-11,18,20H2,1-7H3,(H2,33,37)(H,34,38)(H,35,40).

What are the key properties of tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 582.74 g/mol, XLogP of 5.17, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18054049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).