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

C31H43ClN4O5 — CID 18064052

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

tert-butyl N-[5-amino-1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18064052) has the molecular formula C31H43ClN4O5 and a molecular weight of 587.16 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18064052
• Molecular Formula: C31H43ClN4O5
• Molecular Weight: 587.16 g/mol
• Exact Mass: 586.29
• IUPAC Name: tert-butyl N-[5-amino-1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-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)C(C)(C)C)cc1C
• InChI: InChI=1S/C31H43ClN4O5/c1-18-13-14-21(17-20(18)3)26(27(38)35-25-19(2)11-10-12-22(25)32)36(30(4,5)6)28(39)23(15-16-24(33)37)34-29(40)41-31(7,8)9/h10-14,17,23,26H,15-16H2,1-9H3,(H2,33,37)(H,34,40)(H,35,38)
• InChIKey: NXKMVYUYQCKRRD-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.16
LogP ≤ 5	5.73
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-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18064052) is tert-butyl N-[5-amino-1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[5-amino-1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-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)C(C)(C)C)cc1C.

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

The InChIKey is NXKMVYUYQCKRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClN4O5/c1-18-13-14-21(17-20(18)3)26(27(38)35-25-19(2)11-10-12-22(25)32)36(30(4,5)6)28(39)23(15-16-24(33)37)34-29(40)41-31(7,8)9/h10-14,17,23,26H,15-16H2,1-9H3,(H2,33,37)(H,34,40)(H,35,38).

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

tert-butyl N-[5-amino-1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 587.16 g/mol, XLogP of 5.73, 9 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-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18064052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).