tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C25H37N3O4S — CID 18056128

IUPACtert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-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)NC1CCCCC1)c1ccccc1
InChIInChI=1S/C25H37N3O4S/c1-5-16-28(23(30)20(17-33)27-24(31)32-25(2,3)4)21(18-12-8-6-9-13-18)22(29)26-19-14-10-7-11-15-19/h5-6,8-9,12-13,19-21,33H,1,7,10-11,14-17H2,2-4H3,(H,26,29)(H,27,31)
InChIKeyDHVDDUUKPUWTDN-UHFFFAOYSA-N
MW475.66 g/mol
LogP4.01
Rot. Bonds9

About tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18056128) has the molecular formula C25H37N3O4S and a molecular weight of 475.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18056128
Molecular FormulaC25H37N3O4S
Molecular Weight475.66 g/mol
Exact Mass475.25
IUPAC Nametert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-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)NC1CCCCC1)c1ccccc1
InChIInChI=1S/C25H37N3O4S/c1-5-16-28(23(30)20(17-33)27-24(31)32-25(2,3)4)21(18-12-8-6-9-13-18)22(29)26-19-14-10-7-11-15-19/h5-6,8-9,12-13,19-21,33H,1,7,10-11,14-17H2,2-4H3,(H,26,29)(H,27,31)
InChIKeyDHVDDUUKPUWTDN-UHFFFAOYSA-N
XLogP4.01
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 54.01
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-[tert-butyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058123
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-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050503
tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058543
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213830
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044998
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213800
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039088
tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050638
tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058483
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-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057358

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18056128) is tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-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)NC1CCCCC1)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is DHVDDUUKPUWTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4S/c1-5-16-28(23(30)20(17-33)27-24(31)32-25(2,3)4)21(18-12-8-6-9-13-18)22(29)26-19-14-10-7-11-15-19/h5-6,8-9,12-13,19-21,33H,1,7,10-11,14-17H2,2-4H3,(H,26,29)(H,27,31).
What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 475.66 g/mol, XLogP of 4.01, 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-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18056128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).