tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C26H43N3O4S — CID 18028718

IUPACtert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1c(C)cccc1C
InChIInChI=1S/C26H43N3O4S/c1-10-15-29(24(31)20(14-16-34-9)28-25(32)33-26(6,7)8)22(23(30)27-17(2)3)21-18(4)12-11-13-19(21)5/h11-13,17,20,22H,10,14-16H2,1-9H3,(H,27,30)(H,28,32)
InChIKeyHYEJWVJTKZMLHA-UHFFFAOYSA-N
MW493.71 g/mol
LogP4.75
Rot. Bonds11

About tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18028718) has the molecular formula C26H43N3O4S and a molecular weight of 493.71 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18028718
Molecular FormulaC26H43N3O4S
Molecular Weight493.71 g/mol
Exact Mass493.30
IUPAC Nametert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1c(C)cccc1C
InChIInChI=1S/C26H43N3O4S/c1-10-15-29(24(31)20(14-16-34-9)28-25(32)33-26(6,7)8)22(23(30)27-17(2)3)21-18(4)12-11-13-19(21)5/h11-13,17,20,22H,10,14-16H2,1-9H3,(H,27,30)(H,28,32)
InChIKeyHYEJWVJTKZMLHA-UHFFFAOYSA-N
XLogP4.75
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
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

tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045818
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028493
tert-butyl N-[1-[butyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030113
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-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030720
tert-butyl N-[1-[butyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029963
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18032144
tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate
CID 18030725
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036983
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028698
tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066053
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028533

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18028718) is tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1c(C)cccc1C.
What is the InChIKey of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HYEJWVJTKZMLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O4S/c1-10-15-29(24(31)20(14-16-34-9)28-25(32)33-26(6,7)8)22(23(30)27-17(2)3)21-18(4)12-11-13-19(21)5/h11-13,17,20,22H,10,14-16H2,1-9H3,(H,27,30)(H,28,32).
What are the key properties of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 493.71 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18028718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).