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

C30H48N2O3 — CID 86639146

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

tert-butyl N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-methylamino]ethyl]carbamate (PubChem CID 86639146) has the molecular formula C30H48N2O3 and a molecular weight of 484.73 g/mol. Its IUPAC name is tert-butyl N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-methylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-methylamino]ethyl]carbamate
• PubChem CID: 86639146
• Molecular Formula: C30H48N2O3
• Molecular Weight: 484.73 g/mol
• Exact Mass: 484.37
• IUPAC Name: tert-butyl N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-methylamino]ethyl]carbamate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N(C)CCNC(=O)OC(C)(C)C
• InChI: 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)/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-
• InChIKey: LAPBLJWDDKGKEJ-XTJKPUCJSA-N
• XLogP: 7.45
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.73
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-methylamino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-methylamino]ethyl]carbamate (CID 86639146) is tert-butyl N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-methylamino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-methylamino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-methylamino]ethyl]carbamate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N(C)CCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-methylamino]ethyl]carbamate?

The InChIKey is LAPBLJWDDKGKEJ-XTJKPUCJSA-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)/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-.

What are the key properties of tert-butyl N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-methylamino]ethyl]carbamate?

tert-butyl N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-methylamino]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-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-methylamino]ethyl]carbamate is sourced from PubChem (CID 86639146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).