tert-butyl N-[3-methyl-1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxobutan-2-yl]carbamate

C31H45N3O4 — CID 18042225

IUPACtert-butyl N-[3-methyl-1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxobutan-2-yl]carbamate
SMILESCCC(C)(C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1ccccc1C)c1ccc(C)cc1
InChIInChI=1S/C31H45N3O4/c1-11-31(9,10)34(28(36)25(20(2)3)33-29(37)38-30(6,7)8)26(23-18-16-21(4)17-19-23)27(35)32-24-15-13-12-14-22(24)5/h12-20,25-26H,11H2,1-10H3,(H,32,35)(H,33,37)
InChIKeyNLXFQVWLUPKHCY-UHFFFAOYSA-N
MW523.72 g/mol
LogP6.55
Rot. Bonds9

About tert-butyl N-[3-methyl-1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[3-methyl-1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxobutan-2-yl]carbamate (PubChem CID 18042225) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxobutan-2-yl]carbamate
PubChem CID18042225
Molecular FormulaC31H45N3O4
Molecular Weight523.72 g/mol
Exact Mass523.34
IUPAC Nametert-butyl N-[3-methyl-1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxobutan-2-yl]carbamate
SMILESCCC(C)(C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1ccccc1C)c1ccc(C)cc1
InChIInChI=1S/C31H45N3O4/c1-11-31(9,10)34(28(36)25(20(2)3)33-29(37)38-30(6,7)8)26(23-18-16-21(4)17-19-23)27(35)32-24-15-13-12-14-22(24)5/h12-20,25-26H,11H2,1-10H3,(H,32,35)(H,33,37)
InChIKeyNLXFQVWLUPKHCY-UHFFFAOYSA-N
XLogP6.55
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216817
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-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053655
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-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042257
tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053730
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040140
tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011445
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042408
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042363
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059490
tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18014295

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[3-methyl-1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxobutan-2-yl]carbamate is CCC(C)(C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1ccccc1C)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[3-methyl-1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is NLXFQVWLUPKHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O4/c1-11-31(9,10)34(28(36)25(20(2)3)33-29(37)38-30(6,7)8)26(23-18-16-21(4)17-19-23)27(35)32-24-15-13-12-14-22(24)5/h12-20,25-26H,11H2,1-10H3,(H,32,35)(H,33,37).
What are the key properties of tert-butyl N-[3-methyl-1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[3-methyl-1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 523.72 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18042225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).