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

C31H44N4O5 — CID 18052878

IUPACtert-butyl N-[4-amino-1-[butyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1cc(C)cc(C)c1
InChIInChI=1S/C31H44N4O5/c1-9-10-14-35(29(38)24(18-25(32)36)33-30(39)40-31(6,7)8)27(23-16-19(2)15-20(3)17-23)28(37)34-26-21(4)12-11-13-22(26)5/h11-13,15-17,24,27H,9-10,14,18H2,1-8H3,(H2,32,36)(H,33,39)(H,34,37)
InChIKeyYXXLFICNTHEEBW-UHFFFAOYSA-N
MW552.72 g/mol
LogP5.00
Rot. Bonds11

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

tert-butyl N-[4-amino-1-[butyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18052878) has the molecular formula C31H44N4O5 and a molecular weight of 552.72 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[butyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[butyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18052878
Molecular FormulaC31H44N4O5
Molecular Weight552.72 g/mol
Exact Mass552.33
IUPAC Nametert-butyl N-[4-amino-1-[butyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1cc(C)cc(C)c1
InChIInChI=1S/C31H44N4O5/c1-9-10-14-35(29(38)24(18-25(32)36)33-30(39)40-31(6,7)8)27(23-16-19(2)15-20(3)17-23)28(37)34-26-21(4)12-11-13-22(26)5/h11-13,15-17,24,27H,9-10,14,18H2,1-8H3,(H2,32,36)(H,33,39)(H,34,37)
InChIKeyYXXLFICNTHEEBW-UHFFFAOYSA-N
XLogP5.00
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.72
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054483
tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054423
tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053853
tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054783
tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054467
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047748
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048318
tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051483
tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066153
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18218065
tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051063
tert-butyl N-[4-amino-1-[butyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052710

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[butyl-[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-[butyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18052878) is tert-butyl N-[4-amino-1-[butyl-[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-[butyl-[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-[butyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is CCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1cc(C)cc(C)c1.
What is the InChIKey of tert-butyl N-[4-amino-1-[butyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is YXXLFICNTHEEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O5/c1-9-10-14-35(29(38)24(18-25(32)36)33-30(39)40-31(6,7)8)27(23-16-19(2)15-20(3)17-23)28(37)34-26-21(4)12-11-13-22(26)5/h11-13,15-17,24,27H,9-10,14,18H2,1-8H3,(H2,32,36)(H,33,39)(H,34,37).
What are the key properties of tert-butyl N-[4-amino-1-[butyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[butyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 552.72 g/mol, XLogP of 5.00, 11 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-[butyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18052878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).