tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C26H43N3O4S — CID 18026994

IUPACtert-butyl N-[1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccc(C)c(C)c1
InChIInChI=1S/C26H43N3O4S/c1-11-29(23(31)20(14-15-34-10)27-24(32)33-26(7,8)9)21(22(30)28-25(4,5)6)19-13-12-17(2)18(3)16-19/h12-13,16,20-21H,11,14-15H2,1-10H3,(H,27,32)(H,28,30)
InChIKeyUELJWYZKUZCYKR-UHFFFAOYSA-N
MW493.71 g/mol
LogP4.75
Rot. Bonds9

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18026994) has the molecular formula C26H43N3O4S and a molecular weight of 493.71 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18026994
Molecular FormulaC26H43N3O4S
Molecular Weight493.71 g/mol
Exact Mass493.30
IUPAC Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccc(C)c(C)c1
InChIInChI=1S/C26H43N3O4S/c1-11-29(23(31)20(14-15-34-10)27-24(32)33-26(7,8)9)21(22(30)28-25(4,5)6)19-13-12-17(2)18(3)16-19/h12-13,16,20-21H,11,14-15H2,1-10H3,(H,27,32)(H,28,30)
InChIKeyUELJWYZKUZCYKR-UHFFFAOYSA-N
XLogP4.75
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.71
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-(3,4-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
CID 18027007
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026844
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027001
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212986
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028524
tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030135
tert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027850
tert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027565
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18032130
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028284
tert-butyl N-[1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026815
tert-butyl N-[1-[butan-2-yl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030416

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18026994) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccc(C)c(C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UELJWYZKUZCYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O4S/c1-11-29(23(31)20(14-15-34-10)27-24(32)33-26(7,8)9)21(22(30)28-25(4,5)6)19-13-12-17(2)18(3)16-19/h12-13,16,20-21H,11,14-15H2,1-10H3,(H,27,32)(H,28,30).
What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 493.71 g/mol, XLogP of 4.75, 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-(3,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18026994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).