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

C28H35ClN4O5 — CID 18050747

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

tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18050747) has the molecular formula C28H35ClN4O5 and a molecular weight of 543.06 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18050747
• Molecular Formula: C28H35ClN4O5
• Molecular Weight: 543.06 g/mol
• Exact Mass: 542.23
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: Cc1ccccc1C(C(=O)Nc1c(C)cccc1Cl)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C28H35ClN4O5/c1-16-9-6-7-11-19(16)24(25(35)32-23-17(2)10-8-12-20(23)29)33(18-13-14-18)26(36)21(15-22(30)34)31-27(37)38-28(3,4)5/h6-12,18,21,24H,13-15H2,1-5H3,(H2,30,34)(H,31,37)(H,32,35)
• InChIKey: WMHWTWXIVVMVHY-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.06
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18050747) is tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-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-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate is Cc1ccccc1C(C(=O)Nc1c(C)cccc1Cl)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C1CC1.

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

The InChIKey is WMHWTWXIVVMVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O5/c1-16-9-6-7-11-19(16)24(25(35)32-23-17(2)10-8-12-20(23)29)33(18-13-14-18)26(36)21(15-22(30)34)31-27(37)38-28(3,4)5/h6-12,18,21,24H,13-15H2,1-5H3,(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-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 543.06 g/mol, XLogP of 4.40, 9 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-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18050747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).