tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-1,5-dioxopentan-2-yl]carbamate

C31H41ClN4O5 — CID 18063482

About tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18063482) has the molecular formula C31H41ClN4O5 and a molecular weight of 585.15 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18063482
• Molecular Formula: C31H41ClN4O5
• Molecular Weight: 585.15 g/mol
• Exact Mass: 584.28
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: Cc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C2CCC2)cc1C
• InChI: InChI=1S/C31H41ClN4O5/c1-18-13-14-21(17-20(18)3)27(28(38)35-26-19(2)9-7-12-23(26)32)36(22-10-8-11-22)29(39)24(15-16-25(33)37)34-30(40)41-31(4,5)6/h7,9,12-14,17,22,24,27H,8,10-11,15-16H2,1-6H3,(H2,33,37)(H,34,40)(H,35,38)
• InChIKey: OOEGJSBIZJSUGN-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.15
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18063482) is tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-1,5-dioxopentan-2-yl]carbamate is Cc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C2CCC2)cc1C.

What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is OOEGJSBIZJSUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN4O5/c1-18-13-14-21(17-20(18)3)27(28(38)35-26-19(2)9-7-12-23(26)32)36(22-10-8-11-22)29(39)24(15-16-25(33)37)34-30(40)41-31(4,5)6/h7,9,12-14,17,22,24,27H,8,10-11,15-16H2,1-6H3,(H2,33,37)(H,34,40)(H,35,38).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 585.15 g/mol, XLogP of 5.48, 10 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-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18063482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).