tert-butyl 5-[2-amino-6-[2-(dihexadecylamino)-2-oxoethoxy]-3-oxohexyl]imidazole-1-carboxylate

C48H90N4O5 — CID 162182700

IUPACtert-butyl 5-[2-amino-6-[2-(dihexadecylamino)-2-oxoethoxy]-3-oxohexyl]imidazole-1-carboxylate
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)COCCCC(=O)C(N)Cc1cncn1C(=O)OC(C)(C)C
InChIInChI=1S/C48H90N4O5/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-51(37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)46(54)41-56-38-34-35-45(53)44(49)39-43-40-50-42-52(43)47(55)57-48(3,4)5/h40,42,44H,6-39,41,49H2,1-5H3
InChIKeyXEOGWBYRXXOPFC-UHFFFAOYSA-N
MW803.27 g/mol
LogP12.69
Rot. Bonds39

About tert-butyl 5-[2-amino-6-[2-(dihexadecylamino)-2-oxoethoxy]-3-oxohexyl]imidazole-1-carboxylate

tert-butyl 5-[2-amino-6-[2-(dihexadecylamino)-2-oxoethoxy]-3-oxohexyl]imidazole-1-carboxylate (PubChem CID 162182700) has the molecular formula C48H90N4O5 and a molecular weight of 803.27 g/mol. Its IUPAC name is tert-butyl 5-[2-amino-6-[2-(dihexadecylamino)-2-oxoethoxy]-3-oxohexyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-amino-6-[2-(dihexadecylamino)-2-oxoethoxy]-3-oxohexyl]imidazole-1-carboxylate
PubChem CID162182700
Molecular FormulaC48H90N4O5
Molecular Weight803.27 g/mol
Exact Mass802.69
IUPAC Nametert-butyl 5-[2-amino-6-[2-(dihexadecylamino)-2-oxoethoxy]-3-oxohexyl]imidazole-1-carboxylate
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)COCCCC(=O)C(N)Cc1cncn1C(=O)OC(C)(C)C
InChIInChI=1S/C48H90N4O5/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-51(37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)46(54)41-56-38-34-35-45(53)44(49)39-43-40-50-42-52(43)47(55)57-48(3,4)5/h40,42,44H,6-39,41,49H2,1-5H3
InChIKeyXEOGWBYRXXOPFC-UHFFFAOYSA-N
XLogP12.69
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.27
LogP ≤ 512.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[2-amino-6-[2-(dihexadecylamino)-2-oxoethoxy]-3-oxohexyl]imidazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-(dioctadecylamino)-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(3-methylimidazol-4-yl)propanoate
CID 129086967
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
CID 142661303
2-[2-[2-[di(icosyl)amino]-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 129086951
2-[2-(didodecylamino)-2-oxoethoxy]-N,N-didodecylacetamide
CID 71406470
N,N-didecyl-2-[2-(didecylamino)-2-oxoethoxy]acetamide
CID 71346769
2-ethoxy-N-hexadecyl-N-tetradecylacetamide
CID 170646131
2-[2-[ethyl(methyl)amino]ethoxy]-N,N-dihexylacetamide
CID 175987181
2-[2-(dipentylamino)-2-oxoethoxy]-N,N-dipentylacetamide
CID 102105691
2-[3-[2-(dioctylamino)-2-oxoethoxy]-2-[[2-(dioctylamino)-2-oxoethoxy]methyl]-2-methylpropoxy]-N,N-dioctylacetamide
CID 174303360
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N,N-di(tetradecyl)acetamide
CID 163192847
2-[2-(dimethylamino)ethoxy]-N,N-dipentylacetamide
CID 175987160
N,N-dibutyl-2-propoxyacetamide
CID 48656867

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-amino-6-[2-(dihexadecylamino)-2-oxoethoxy]-3-oxohexyl]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-amino-6-[2-(dihexadecylamino)-2-oxoethoxy]-3-oxohexyl]imidazole-1-carboxylate (CID 162182700) is tert-butyl 5-[2-amino-6-[2-(dihexadecylamino)-2-oxoethoxy]-3-oxohexyl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-amino-6-[2-(dihexadecylamino)-2-oxoethoxy]-3-oxohexyl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-amino-6-[2-(dihexadecylamino)-2-oxoethoxy]-3-oxohexyl]imidazole-1-carboxylate is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)COCCCC(=O)C(N)Cc1cncn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[2-amino-6-[2-(dihexadecylamino)-2-oxoethoxy]-3-oxohexyl]imidazole-1-carboxylate?
The InChIKey is XEOGWBYRXXOPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H90N4O5/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-51(37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)46(54)41-56-38-34-35-45(53)44(49)39-43-40-50-42-52(43)47(55)57-48(3,4)5/h40,42,44H,6-39,41,49H2,1-5H3.
What are the key properties of tert-butyl 5-[2-amino-6-[2-(dihexadecylamino)-2-oxoethoxy]-3-oxohexyl]imidazole-1-carboxylate?
tert-butyl 5-[2-amino-6-[2-(dihexadecylamino)-2-oxoethoxy]-3-oxohexyl]imidazole-1-carboxylate has a molecular weight of 803.27 g/mol, XLogP of 12.69, 39 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-amino-6-[2-(dihexadecylamino)-2-oxoethoxy]-3-oxohexyl]imidazole-1-carboxylate is sourced from PubChem (CID 162182700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).