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

C29H46N2O3 — CID 86657274

IUPACtert-butyl N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]carbamate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C29H46N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(32)30-25-26-31-28(33)34-29(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22H,5,8,11,14,17,20,23-26H2,1-4H3,(H,30,32)(H,31,33)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-
InChIKeyQRTQQQCXSWDEFN-WSDBEMKQSA-N
MW470.70 g/mol
LogP7.11
Rot. Bonds17

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

tert-butyl N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]carbamate (PubChem CID 86657274) has the molecular formula C29H46N2O3 and a molecular weight of 470.70 g/mol. Its IUPAC name is tert-butyl N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]carbamate
PubChem CID86657274
Molecular FormulaC29H46N2O3
Molecular Weight470.70 g/mol
Exact Mass470.35
IUPAC Nametert-butyl N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]carbamate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C29H46N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(32)30-25-26-31-28(33)34-29(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22H,5,8,11,14,17,20,23-26H2,1-4H3,(H,30,32)(H,31,33)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-
InChIKeyQRTQQQCXSWDEFN-WSDBEMKQSA-N
XLogP7.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]carbamate (CID 86657274) is tert-butyl N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]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]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]carbamate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=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]amino]ethyl]carbamate?
The InChIKey is QRTQQQCXSWDEFN-WSDBEMKQSA-N. The full InChI is InChI=1S/C29H46N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(32)30-25-26-31-28(33)34-29(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22H,5,8,11,14,17,20,23-26H2,1-4H3,(H,30,32)(H,31,33)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-.
What are the key properties of tert-butyl N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]carbamate has a molecular weight of 470.70 g/mol, XLogP of 7.11, 17 rotatable bonds, 2 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]amino]ethyl]carbamate is sourced from PubChem (CID 86657274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).