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

C24H35N3O4S — CID 18056258

IUPACtert-butyl N-[1-[[1-(3-ethenylphenyl)-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)c1cccc(C=C)c1
InChIInChI=1S/C24H35N3O4S/c1-8-13-27(22(29)19(15-32)26-23(30)31-24(5,6)7)20(21(28)25-16(3)4)18-12-10-11-17(9-2)14-18/h8-12,14,16,19-20,32H,1-2,13,15H2,3-7H3,(H,25,28)(H,26,30)
InChIKeyDXEJVEACNPSTHU-UHFFFAOYSA-N
MW461.63 g/mol
LogP3.73
Rot. Bonds10

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

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18056258) has the molecular formula C24H35N3O4S and a molecular weight of 461.63 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-ethenylphenyl)-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-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18056258
Molecular FormulaC24H35N3O4S
Molecular Weight461.63 g/mol
Exact Mass461.23
IUPAC Nametert-butyl N-[1-[[1-(3-ethenylphenyl)-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)c1cccc(C=C)c1
InChIInChI=1S/C24H35N3O4S/c1-8-13-27(22(29)19(15-32)26-23(30)31-24(5,6)7)20(21(28)25-16(3)4)18-12-10-11-17(9-2)14-18/h8-12,14,16,19-20,32H,1-2,13,15H2,3-7H3,(H,25,28)(H,26,30)
InChIKeyDXEJVEACNPSTHU-UHFFFAOYSA-N
XLogP3.73
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 53.73
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-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055688
tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050559
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056831
tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058541
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044868
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213753
tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055405
tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050498
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033462
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057117
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
ethyl 3-[[2-(3-ethenylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]propanoate
CID 18044871

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-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-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18056258) is tert-butyl N-[1-[[1-(3-ethenylphenyl)-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-(3-ethenylphenyl)-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-(3-ethenylphenyl)-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)c1cccc(C=C)c1.
What is the InChIKey of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is DXEJVEACNPSTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4S/c1-8-13-27(22(29)19(15-32)26-23(30)31-24(5,6)7)20(21(28)25-16(3)4)18-12-10-11-17(9-2)14-18/h8-12,14,16,19-20,32H,1-2,13,15H2,3-7H3,(H,25,28)(H,26,30).
What are the key properties of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 461.63 g/mol, XLogP of 3.73, 10 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-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18056258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).