tert-butyl N-[2-[docosa-4,7,10,13,16,19-hexaenoyl(methyl)amino]ethyl]carbamate

C30H48N2O3 — CID 90756479

IUPACtert-butyl N-[2-[docosa-4,7,10,13,16,19-hexaenoyl(methyl)amino]ethyl]carbamate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N(C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C30H48N2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(33)32(5)27-26-31-29(34)35-30(2,3)4/h7-8,10-11,13-14,16-17,19-20,22-23H,6,9,12,15,18,21,24-27H2,1-5H3,(H,31,34)
InChIKeyLAPBLJWDDKGKEJ-UHFFFAOYSA-N
MW484.73 g/mol
LogP7.45
Rot. Bonds17

About tert-butyl N-[2-[docosa-4,7,10,13,16,19-hexaenoyl(methyl)amino]ethyl]carbamate

tert-butyl N-[2-[docosa-4,7,10,13,16,19-hexaenoyl(methyl)amino]ethyl]carbamate (PubChem CID 90756479) has the molecular formula C30H48N2O3 and a molecular weight of 484.73 g/mol. Its IUPAC name is tert-butyl N-[2-[docosa-4,7,10,13,16,19-hexaenoyl(methyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[docosa-4,7,10,13,16,19-hexaenoyl(methyl)amino]ethyl]carbamate
PubChem CID90756479
Molecular FormulaC30H48N2O3
Molecular Weight484.73 g/mol
Exact Mass484.37
IUPAC Nametert-butyl N-[2-[docosa-4,7,10,13,16,19-hexaenoyl(methyl)amino]ethyl]carbamate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N(C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C30H48N2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(33)32(5)27-26-31-29(34)35-30(2,3)4/h7-8,10-11,13-14,16-17,19-20,22-23H,6,9,12,15,18,21,24-27H2,1-5H3,(H,31,34)
InChIKeyLAPBLJWDDKGKEJ-UHFFFAOYSA-N
XLogP7.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.73
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[docosa-4,7,10,13,16,19-hexaenoyl(methyl)amino]ethyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[docosa-4,7,10,13,16,19-hexaenoyl(methyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[docosa-4,7,10,13,16,19-hexaenoyl(methyl)amino]ethyl]carbamate (CID 90756479) is tert-butyl N-[2-[docosa-4,7,10,13,16,19-hexaenoyl(methyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[docosa-4,7,10,13,16,19-hexaenoyl(methyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[docosa-4,7,10,13,16,19-hexaenoyl(methyl)amino]ethyl]carbamate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N(C)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[docosa-4,7,10,13,16,19-hexaenoyl(methyl)amino]ethyl]carbamate?
The InChIKey is LAPBLJWDDKGKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(33)32(5)27-26-31-29(34)35-30(2,3)4/h7-8,10-11,13-14,16-17,19-20,22-23H,6,9,12,15,18,21,24-27H2,1-5H3,(H,31,34).
What are the key properties of tert-butyl N-[2-[docosa-4,7,10,13,16,19-hexaenoyl(methyl)amino]ethyl]carbamate?
tert-butyl N-[2-[docosa-4,7,10,13,16,19-hexaenoyl(methyl)amino]ethyl]carbamate has a molecular weight of 484.73 g/mol, XLogP of 7.45, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[docosa-4,7,10,13,16,19-hexaenoyl(methyl)amino]ethyl]carbamate is sourced from PubChem (CID 90756479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).