tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate

C32H46N4O5 — CID 18064998

About tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18064998) has the molecular formula C32H46N4O5 and a molecular weight of 566.74 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18064998
• Molecular Formula: C32H46N4O5
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.35
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCC(C)(C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1C
• InChI: InChI=1S/C32H46N4O5/c1-10-32(8,9)36(29(39)24(18-19-25(33)37)34-30(40)41-31(5,6)7)27(23-17-12-11-14-20(23)2)28(38)35-26-21(3)15-13-16-22(26)4/h11-17,24,27H,10,18-19H2,1-9H3,(H2,33,37)(H,34,40)(H,35,38)
• InChIKey: LQPOXLKSWHIFGD-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	5.47
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-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate (CID 18064998) is tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate is CCC(C)(C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1C.

What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is LQPOXLKSWHIFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O5/c1-10-32(8,9)36(29(39)24(18-19-25(33)37)34-30(40)41-31(5,6)7)27(23-17-12-11-14-20(23)2)28(38)35-26-21(3)15-13-16-22(26)4/h11-17,24,27H,10,18-19H2,1-9H3,(H2,33,37)(H,34,40)(H,35,38).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 566.74 g/mol, XLogP of 5.47, 11 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-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18064998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).