tert-butyl N-[2-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate

C28H38ClN3O4 — CID 18019022

About tert-butyl N-[2-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18019022) has the molecular formula C28H38ClN3O4 and a molecular weight of 516.08 g/mol. Its IUPAC name is tert-butyl N-[2-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 18019022
• Molecular Formula: C28H38ClN3O4
• Molecular Weight: 516.08 g/mol
• Exact Mass: 515.26
• IUPAC Name: tert-butyl N-[2-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
• SMILES: CCC(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccc(C)c(C)c1
• InChI: InChI=1S/C28H38ClN3O4/c1-9-20(5)32(23(33)16-30-27(35)36-28(6,7)8)25(21-14-13-17(2)19(4)15-21)26(34)31-24-18(3)11-10-12-22(24)29/h10-15,20,25H,9,16H2,1-8H3,(H,30,35)(H,31,34)
• InChIKey: JYTCQKHNXAEAFF-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.08
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 18019022) is tert-butyl N-[2-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate is CCC(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccc(C)c(C)c1.

What is the InChIKey of tert-butyl N-[2-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The InChIKey is JYTCQKHNXAEAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O4/c1-9-20(5)32(23(33)16-30-27(35)36-28(6,7)8)25(21-14-13-17(2)19(4)15-21)26(34)31-24-18(3)11-10-12-22(24)29/h10-15,20,25H,9,16H2,1-8H3,(H,30,35)(H,31,34).

What are the key properties of tert-butyl N-[2-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 516.08 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).