tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C23H33N3O4S — CID 18055793

IUPACtert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC#CN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1c(C)cccc1C
InChIInChI=1S/C23H33N3O4S/c1-9-26(21(28)17(13-31)25-22(29)30-23(6,7)8)19(20(27)24-14(2)3)18-15(4)11-10-12-16(18)5/h1,10-12,14,17,19,31H,13H2,2-8H3,(H,24,27)(H,25,29)
InChIKeyZAHUWMZTERCNKL-UHFFFAOYSA-N
MW447.60 g/mol
LogP3.11
Rot. Bonds7

About tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18055793) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18055793
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Nametert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC#CN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1c(C)cccc1C
InChIInChI=1S/C23H33N3O4S/c1-9-26(21(28)17(13-31)25-22(29)30-23(6,7)8)19(20(27)24-14(2)3)18-15(4)11-10-12-16(18)5/h1,10-12,14,17,19,31H,13H2,2-8H3,(H,24,27)(H,25,29)
InChIKeyZAHUWMZTERCNKL-UHFFFAOYSA-N
XLogP3.11
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032993
tert-butyl N-[4-amino-1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050093
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055802
tert-butyl N-[1-[ethynyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055613
tert-butyl N-[1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058928
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055688
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044403
tert-butyl N-[1-[ethynyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055586
methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
CID 18055777
tert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055560
tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050103
tert-butyl N-[1-[ethynyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055601

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18055793) is tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is C#CN(C(=O)C(CS)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]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is ZAHUWMZTERCNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-9-26(21(28)17(13-31)25-22(29)30-23(6,7)8)19(20(27)24-14(2)3)18-15(4)11-10-12-16(18)5/h1,10-12,14,17,19,31H,13H2,2-8H3,(H,24,27)(H,25,29).
What are the key properties of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 447.60 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 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]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18055793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).