tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate

C28H44N4O6 — CID 18062953

IUPACtert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(O)c(C)c1
InChIInChI=1S/C28H44N4O6/c1-6-16-32(26(36)21(13-15-23(29)34)31-27(37)38-28(3,4)5)24(19-12-14-22(33)18(2)17-19)25(35)30-20-10-8-7-9-11-20/h12,14,17,20-21,24,33H,6-11,13,15-16H2,1-5H3,(H2,29,34)(H,30,35)(H,31,37)
InChIKeyKOSICSGIVQPDOI-UHFFFAOYSA-N
MW532.68 g/mol
LogP3.59
Rot. Bonds11

About tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18062953) has the molecular formula C28H44N4O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18062953
Molecular FormulaC28H44N4O6
Molecular Weight532.68 g/mol
Exact Mass532.33
IUPAC Nametert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(O)c(C)c1
InChIInChI=1S/C28H44N4O6/c1-6-16-32(26(36)21(13-15-23(29)34)31-27(37)38-28(3,4)5)24(19-12-14-22(33)18(2)17-19)25(35)30-20-10-8-7-9-11-20/h12,14,17,20-21,24,33H,6-11,13,15-16H2,1-5H3,(H2,29,34)(H,30,35)(H,31,37)
InChIKeyKOSICSGIVQPDOI-UHFFFAOYSA-N
XLogP3.59
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.68
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051553
tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066328
tert-butyl N-[5-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063523
tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054118
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214745
tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064738
tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062955
tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065908
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030748
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18032173
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028468
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064944

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18062953) is tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate is CCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(O)c(C)c1.
What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is KOSICSGIVQPDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O6/c1-6-16-32(26(36)21(13-15-23(29)34)31-27(37)38-28(3,4)5)24(19-12-14-22(33)18(2)17-19)25(35)30-20-10-8-7-9-11-20/h12,14,17,20-21,24,33H,6-11,13,15-16H2,1-5H3,(H2,29,34)(H,30,35)(H,31,37).
What are the key properties of tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 532.68 g/mol, XLogP of 3.59, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18062953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).