tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate

C27H42N4O6 — CID 18063058

IUPACtert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCC(C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(O)cc1
InChIInChI=1S/C27H42N4O6/c1-17(2)31(25(35)21(15-16-22(28)33)30-26(36)37-27(3,4)5)23(18-11-13-20(32)14-12-18)24(34)29-19-9-7-6-8-10-19/h11-14,17,19,21,23,32H,6-10,15-16H2,1-5H3,(H2,28,33)(H,29,34)(H,30,36)
InChIKeyMSYLVMPKHRTHFQ-UHFFFAOYSA-N
MW518.66 g/mol
LogP3.28
Rot. Bonds10

About tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18063058) has the molecular formula C27H42N4O6 and a molecular weight of 518.66 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18063058
Molecular FormulaC27H42N4O6
Molecular Weight518.66 g/mol
Exact Mass518.31
IUPAC Nametert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCC(C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(O)cc1
InChIInChI=1S/C27H42N4O6/c1-17(2)31(25(35)21(15-16-22(28)33)30-26(36)37-27(3,4)5)23(18-11-13-20(32)14-12-18)24(34)29-19-9-7-6-8-10-19/h11-14,17,19,21,23,32H,6-10,15-16H2,1-5H3,(H2,28,33)(H,29,34)(H,30,36)
InChIKeyMSYLVMPKHRTHFQ-UHFFFAOYSA-N
XLogP3.28
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[5-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063053
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057358
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-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068818
tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063223
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023158
tert-butyl N-[5-amino-1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064478
tert-butyl N-[5-amino-1-[butan-2-yl-[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064558
tert-butyl N-[5-amino-1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064408
tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062953
tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060733
tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064738

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18063058) is tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate is CC(C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(O)cc1.
What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is MSYLVMPKHRTHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O6/c1-17(2)31(25(35)21(15-16-22(28)33)30-26(36)37-27(3,4)5)23(18-11-13-20(32)14-12-18)24(34)29-19-9-7-6-8-10-19/h11-14,17,19,21,23,32H,6-10,15-16H2,1-5H3,(H2,28,33)(H,29,34)(H,30,36).
What are the key properties of tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 518.66 g/mol, XLogP of 3.28, 10 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-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18063058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).