tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate

C27H45N3O4 — CID 18019794

IUPACtert-butyl N-[2-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
SMILESCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccc(CC)cc1
InChIInChI=1S/C27H45N3O4/c1-9-11-12-13-18-30(22(31)19-28-25(33)34-27(6,7)8)23(24(32)29-26(3,4)5)21-16-14-20(10-2)15-17-21/h14-17,23H,9-13,18-19H2,1-8H3,(H,28,33)(H,29,32)
InChIKeyRILXCYAZGBIBAG-UHFFFAOYSA-N
MW475.67 g/mol
LogP5.14
Rot. Bonds11

About tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate (PubChem CID 18019794) has the molecular formula C27H45N3O4 and a molecular weight of 475.67 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
PubChem CID18019794
Molecular FormulaC27H45N3O4
Molecular Weight475.67 g/mol
Exact Mass475.34
IUPAC Nametert-butyl N-[2-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
SMILESCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccc(CC)cc1
InChIInChI=1S/C27H45N3O4/c1-9-11-12-13-18-30(22(31)19-28-25(33)34-27(6,7)8)23(24(32)29-26(3,4)5)21-16-14-20(10-2)15-17-21/h14-17,23H,9-13,18-19H2,1-8H3,(H,28,33)(H,29,32)
InChIKeyRILXCYAZGBIBAG-UHFFFAOYSA-N
XLogP5.14
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.67
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
CID 18020304
tert-butyl N-[2-[ethyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015522
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020514
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014094
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019674
tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017169
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019899
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
CID 18020469
tert-butyl N-[2-[[2-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019649
tert-butyl N-[2-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020665
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014095
tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020565

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate (CID 18019794) is tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate is CCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccc(CC)cc1.
What is the InChIKey of tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate?
The InChIKey is RILXCYAZGBIBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O4/c1-9-11-12-13-18-30(22(31)19-28-25(33)34-27(6,7)8)23(24(32)29-26(3,4)5)21-16-14-20(10-2)15-17-21/h14-17,23H,9-13,18-19H2,1-8H3,(H,28,33)(H,29,32).
What are the key properties of tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate has a molecular weight of 475.67 g/mol, XLogP of 5.14, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).