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

C32H44ClN3O4 — CID 18046637

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

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18046637) has the molecular formula C32H44ClN3O4 and a molecular weight of 570.17 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18046637
• Molecular Formula: C32H44ClN3O4
• Molecular Weight: 570.17 g/mol
• Exact Mass: 569.30
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: Cc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C2CC2C)c(C)c1
• InChI: InChI=1S/C32H44ClN3O4/c1-18(2)15-25(34-31(39)40-32(7,8)9)30(38)36(26-17-22(26)6)28(23-14-13-19(3)16-21(23)5)29(37)35-27-20(4)11-10-12-24(27)33/h10-14,16,18,22,25-26,28H,15,17H2,1-9H3,(H,34,39)(H,35,37)
• InChIKey: NNKJUVIRUSKQGL-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.17
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18046637) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is Cc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C2CC2C)c(C)c1.

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

The InChIKey is NNKJUVIRUSKQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44ClN3O4/c1-18(2)15-25(34-31(39)40-32(7,8)9)30(38)36(26-17-22(26)6)28(23-14-13-19(3)16-21(23)5)29(37)35-27-20(4)11-10-12-24(27)33/h10-14,16,18,22,25-26,28H,15,17H2,1-9H3,(H,34,39)(H,35,37).

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

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 570.17 g/mol, XLogP of 7.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18046637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).