tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate

C28H44N4O5 — CID 18051433

IUPACtert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(CC)cc1
InChIInChI=1S/C28H44N4O5/c1-6-17-32(26(35)22(18-23(29)33)31-27(36)37-28(3,4)5)24(20-15-13-19(7-2)14-16-20)25(34)30-21-11-9-8-10-12-21/h13-16,21-22,24H,6-12,17-18H2,1-5H3,(H2,29,33)(H,30,34)(H,31,36)
InChIKeyPJAAKMNLJOPXLG-UHFFFAOYSA-N
MW516.68 g/mol
LogP3.75
Rot. Bonds11

About tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18051433) has the molecular formula C28H44N4O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18051433
Molecular FormulaC28H44N4O5
Molecular Weight516.68 g/mol
Exact Mass516.33
IUPAC Nametert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(CC)cc1
InChIInChI=1S/C28H44N4O5/c1-6-17-32(26(35)22(18-23(29)33)31-27(36)37-28(3,4)5)24(20-15-13-19(7-2)14-16-20)25(34)30-21-11-9-8-10-12-21/h13-16,21-22,24H,6-12,17-18H2,1-5H3,(H2,29,33)(H,30,34)(H,31,36)
InChIKeyPJAAKMNLJOPXLG-UHFFFAOYSA-N
XLogP3.75
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-amino-1-[butan-2-yl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053143
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-[4-amino-1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054418
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060268
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048298
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034243
tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053953
tert-butyl N-[4-amino-1-[butyl-[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052753
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210920
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-ethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217190
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011248

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18051433) is tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate is CCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(CC)cc1.
What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is PJAAKMNLJOPXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O5/c1-6-17-32(26(35)22(18-23(29)33)31-27(36)37-28(3,4)5)24(20-15-13-19(7-2)14-16-20)25(34)30-21-11-9-8-10-12-21/h13-16,21-22,24H,6-12,17-18H2,1-5H3,(H2,29,33)(H,30,34)(H,31,36).
What are the key properties of tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 516.68 g/mol, XLogP of 3.75, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18051433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).