tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C31H42N4O5 — CID 18052023

About tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18052023) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18052023
• Molecular Formula: C31H42N4O5
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.32
• IUPAC Name: tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: Cc1cc(C)cc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CCC2)c1
• InChI: InChI=1S/C31H42N4O5/c1-18-14-19(2)16-22(15-18)27(28(37)34-26-20(3)10-8-11-21(26)4)35(23-12-9-13-23)29(38)24(17-25(32)36)33-30(39)40-31(5,6)7/h8,10-11,14-16,23-24,27H,9,12-13,17H2,1-7H3,(H2,32,36)(H,33,39)(H,34,37)
• InChIKey: JAPHZRHDYZULAF-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18052023) is tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is Cc1cc(C)cc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CCC2)c1.

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

The InChIKey is JAPHZRHDYZULAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-18-14-19(2)16-22(15-18)27(28(37)34-26-20(3)10-8-11-21(26)4)35(23-12-9-13-23)29(38)24(17-25(32)36)33-30(39)40-31(5,6)7/h8,10-11,14-16,23-24,27H,9,12-13,17H2,1-7H3,(H2,32,36)(H,33,39)(H,34,37).

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

tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 550.70 g/mol, XLogP of 4.75, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18052023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).