tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C28H45N3O4S — CID 18029289

IUPACtert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)NC(C)(C)C)c1c(C)cccc1C
InChIInChI=1S/C28H45N3O4S/c1-18-12-10-13-19(2)22(18)23(24(32)30-27(3,4)5)31(20-14-11-15-20)25(33)21(16-17-36-9)29-26(34)35-28(6,7)8/h10,12-13,20-21,23H,11,14-17H2,1-9H3,(H,29,34)(H,30,32)
InChIKeyLPEUOQVEHMVEQG-UHFFFAOYSA-N
MW519.75 g/mol
LogP5.29
Rot. Bonds9

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18029289) has the molecular formula C28H45N3O4S and a molecular weight of 519.75 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18029289
Molecular FormulaC28H45N3O4S
Molecular Weight519.75 g/mol
Exact Mass519.31
IUPAC Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)NC(C)(C)C)c1c(C)cccc1C
InChIInChI=1S/C28H45N3O4S/c1-18-12-10-13-19(2)22(18)23(24(32)30-27(3,4)5)31(20-14-11-15-20)25(33)21(16-17-36-9)29-26(34)35-28(6,7)8/h10,12-13,20-21,23H,11,14-17H2,1-9H3,(H,29,34)(H,30,32)
InChIKeyLPEUOQVEHMVEQG-UHFFFAOYSA-N
XLogP5.29
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.75
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[cyclopropyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028148
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028089
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026724
tert-butyl N-[1-[cyclopropyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028151
tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028150
tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029265
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029544
tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027915
tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027960
tert-butyl N-[1-[cyclopropyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027908
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029072
tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029303

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18029289) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)NC(C)(C)C)c1c(C)cccc1C.
What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LPEUOQVEHMVEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O4S/c1-18-12-10-13-19(2)22(18)23(24(32)30-27(3,4)5)31(20-14-11-15-20)25(33)21(16-17-36-9)29-26(34)35-28(6,7)8/h10,12-13,20-21,23H,11,14-17H2,1-9H3,(H,29,34)(H,30,32).
What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 519.75 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18029289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).