tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C24H37N3O4S — CID 18056318

IUPACtert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC=CCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(C)cc1C
InChIInChI=1S/C24H37N3O4S/c1-9-12-27(22(29)19(14-32)26-23(30)31-24(6,7)8)20(21(28)25-15(2)3)18-11-10-16(4)13-17(18)5/h9-11,13,15,19-20,32H,1,12,14H2,2-8H3,(H,25,28)(H,26,30)
InChIKeyKLONWDJGRMVUTG-UHFFFAOYSA-N
MW463.64 g/mol
LogP3.71
Rot. Bonds9

About tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18056318) has the molecular formula C24H37N3O4S and a molecular weight of 463.64 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18056318
Molecular FormulaC24H37N3O4S
Molecular Weight463.64 g/mol
Exact Mass463.25
IUPAC Nametert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC=CCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(C)cc1C
InChIInChI=1S/C24H37N3O4S/c1-9-12-27(22(29)19(14-32)26-23(30)31-24(6,7)8)20(21(28)25-15(2)3)18-11-10-16(4)13-17(18)5/h9-11,13,15,19-20,32H,1,12,14H2,2-8H3,(H,25,28)(H,26,30)
InChIKeyKLONWDJGRMVUTG-UHFFFAOYSA-N
XLogP3.71
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.64
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
CID 18010718
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056323
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033578
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056327
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060308
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059453
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056382
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056258
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
CID 18010723
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056891
tert-butyl N-[4-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopentan-2-yl]carbamate
CID 18044783
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059171

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18056318) is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is C=CCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(C)cc1C.
What is the InChIKey of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is KLONWDJGRMVUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O4S/c1-9-12-27(22(29)19(14-32)26-23(30)31-24(6,7)8)20(21(28)25-15(2)3)18-11-10-16(4)13-17(18)5/h9-11,13,15,19-20,32H,1,12,14H2,2-8H3,(H,25,28)(H,26,30).
What are the key properties of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 463.64 g/mol, XLogP of 3.71, 9 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-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18056318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).