tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate

C28H33ClN4O5 — CID 18050057

About tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18050057) has the molecular formula C28H33ClN4O5 and a molecular weight of 541.05 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18050057
• Molecular Formula: C28H33ClN4O5
• Molecular Weight: 541.05 g/mol
• Exact Mass: 540.21
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: C#CN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccc(C)cc1C
• InChI: InChI=1S/C28H33ClN4O5/c1-8-33(26(36)21(15-22(30)34)31-27(37)38-28(5,6)7)24(19-13-12-16(2)14-18(19)4)25(35)32-23-17(3)10-9-11-20(23)29/h1,9-14,21,24H,15H2,2-7H3,(H2,30,34)(H,31,37)(H,32,35)
• InChIKey: XFQAGPXEEVHTMZ-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.05
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18050057) is tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate is C#CN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccc(C)cc1C.

What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is XFQAGPXEEVHTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O5/c1-8-33(26(36)21(15-22(30)34)31-27(37)38-28(5,6)7)24(19-13-12-16(2)14-18(19)4)25(35)32-23-17(3)10-9-11-20(23)29/h1,9-14,21,24H,15H2,2-7H3,(H2,30,34)(H,31,37)(H,32,35).

What are the key properties of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 541.05 g/mol, XLogP of 4.13, 8 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-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18050057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).