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

C31H42N4O5 — CID 18062028

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

tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18062028) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18062028
• Molecular Formula: C31H42N4O5
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.32
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccc(C)cc1C
• InChI: InChI=1S/C31H42N4O5/c1-9-17-35(29(38)24(15-16-25(32)36)33-30(39)40-31(6,7)8)27(23-14-13-19(2)18-22(23)5)28(37)34-26-20(3)11-10-12-21(26)4/h9-14,18,24,27H,1,15-17H2,2-8H3,(H2,32,36)(H,33,39)(H,34,37)
• InChIKey: LDIUPDDHZBIHQG-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18062028) is tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate is C=CCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccc(C)cc1C.

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

The InChIKey is LDIUPDDHZBIHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-9-17-35(29(38)24(15-16-25(32)36)33-30(39)40-31(6,7)8)27(23-14-13-19(2)18-22(23)5)28(37)34-26-20(3)11-10-12-21(26)4/h9-14,18,24,27H,1,15-17H2,2-8H3,(H2,32,36)(H,33,39)(H,34,37).

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

tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 550.70 g/mol, XLogP of 4.77, 11 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-(2,4-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18062028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).