tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C28H39N3O4 — CID 18038115

IUPACtert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1ccc(C(C(=O)Nc2ccccc2C)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1C
InChIInChI=1S/C28H39N3O4/c1-17(2)23(30-27(34)35-28(6,7)8)26(33)31(9)24(21-15-14-18(3)20(5)16-21)25(32)29-22-13-11-10-12-19(22)4/h10-17,23-24H,1-9H3,(H,29,32)(H,30,34)
InChIKeyJLHIYUITJFEAQV-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.30
Rot. Bonds7

About tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18038115) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18038115
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Nametert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1ccc(C(C(=O)Nc2ccccc2C)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1C
InChIInChI=1S/C28H39N3O4/c1-17(2)23(30-27(34)35-28(6,7)8)26(33)31(9)24(21-15-14-18(3)20(5)16-21)25(32)29-22-13-11-10-12-19(22)4/h10-17,23-24H,1-9H3,(H,29,32)(H,30,34)
InChIKeyJLHIYUITJFEAQV-UHFFFAOYSA-N
XLogP5.30
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041250
tert-butyl N-[4-amino-1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049515
tert-butyl N-[3-methyl-1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxobutan-2-yl]carbamate
CID 18042225
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039975
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042150
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039828
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021030
tert-butyl N-[1-[heptyl-[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043290
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038688
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214987
tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039543
tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040683

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18038115) is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1ccc(C(C(=O)Nc2ccccc2C)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1C.
What is the InChIKey of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JLHIYUITJFEAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-17(2)23(30-27(34)35-28(6,7)8)26(33)31(9)24(21-15-14-18(3)20(5)16-21)25(32)29-22-13-11-10-12-19(22)4/h10-17,23-24H,1-9H3,(H,29,32)(H,30,34).
What are the key properties of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 481.64 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18038115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).