tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C26H41N3O4S — CID 18057117

IUPACtert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NCCCCC)N(CCC)C(=O)C(CS)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H41N3O4S/c1-7-10-11-15-27-23(30)22(20-14-12-13-19(9-3)17-20)29(16-8-2)24(31)21(18-34)28-25(32)33-26(4,5)6/h9,12-14,17,21-22,34H,3,7-8,10-11,15-16,18H2,1-2,4-6H3,(H,27,30)(H,28,32)
InChIKeyOSOSTMWTRLPYEU-UHFFFAOYSA-N
MW491.70 g/mol
LogP4.74
Rot. Bonds13

About tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18057117) has the molecular formula C26H41N3O4S and a molecular weight of 491.70 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18057117
Molecular FormulaC26H41N3O4S
Molecular Weight491.70 g/mol
Exact Mass491.28
IUPAC Nametert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NCCCCC)N(CCC)C(=O)C(CS)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H41N3O4S/c1-7-10-11-15-27-23(30)22(20-14-12-13-19(9-3)17-20)29(16-8-2)24(31)21(18-34)28-25(32)33-26(4,5)6/h9,12-14,17,21-22,34H,3,7-8,10-11,15-16,18H2,1-2,4-6H3,(H,27,30)(H,28,32)
InChIKeyOSOSTMWTRLPYEU-UHFFFAOYSA-N
XLogP4.74
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.70
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055405
tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate
CID 18056982
tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057400
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032607
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-[[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]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014937
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056980
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211474
tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059965
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042582
tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058543

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18057117) is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NCCCCC)N(CCC)C(=O)C(CS)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is OSOSTMWTRLPYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O4S/c1-7-10-11-15-27-23(30)22(20-14-12-13-19(9-3)17-20)29(16-8-2)24(31)21(18-34)28-25(32)33-26(4,5)6/h9,12-14,17,21-22,34H,3,7-8,10-11,15-16,18H2,1-2,4-6H3,(H,27,30)(H,28,32).
What are the key properties of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 491.70 g/mol, XLogP of 4.74, 13 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-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18057117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).