tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C25H37N3O4S — CID 18027278

IUPACtert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESC#CN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(C)c(C)c1
InChIInChI=1S/C25H37N3O4S/c1-10-28(23(30)20(13-14-33-9)27-24(31)32-25(6,7)8)21(22(29)26-16(2)3)19-12-11-17(4)18(5)15-19/h1,11-12,15-16,20-21H,13-14H2,2-9H3,(H,26,29)(H,27,31)
InChIKeyIRJXNNRNIWQZQY-UHFFFAOYSA-N
MW475.66 g/mol
LogP3.93
Rot. Bonds9

About tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18027278) has the molecular formula C25H37N3O4S and a molecular weight of 475.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18027278
Molecular FormulaC25H37N3O4S
Molecular Weight475.66 g/mol
Exact Mass475.25
IUPAC Nametert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESC#CN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(C)c(C)c1
InChIInChI=1S/C25H37N3O4S/c1-10-28(23(30)20(13-14-33-9)27-24(31)32-25(6,7)8)21(22(29)26-16(2)3)19-12-11-17(4)18(5)15-19/h1,11-12,15-16,20-21H,13-14H2,2-9H3,(H,26,29)(H,27,31)
InChIKeyIRJXNNRNIWQZQY-UHFFFAOYSA-N
XLogP3.93
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027188
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027325
tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030458
tert-butyl N-[1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029846
tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027161
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
tert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027120
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026713
tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030418
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026994
tert-butyl N-[1-[ethynyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010223
tert-butyl N-[5-amino-1-[ethynyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061313

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18027278) is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is C#CN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(C)c(C)c1.
What is the InChIKey of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IRJXNNRNIWQZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4S/c1-10-28(23(30)20(13-14-33-9)27-24(31)32-25(6,7)8)21(22(29)26-16(2)3)19-12-11-17(4)18(5)15-19/h1,11-12,15-16,20-21H,13-14H2,2-9H3,(H,26,29)(H,27,31).
What are the key properties of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 475.66 g/mol, XLogP of 3.93, 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-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18027278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).