tert-butyl N-[2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoylamino]ethyl]carbamate

C31H52N2O4 — CID 86676977

IUPACtert-butyl N-[2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoylamino]ethyl]carbamate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C31H52N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-36-28(7-2)29(34)32-25-26-33-30(35)37-31(3,4)5/h8-9,11-12,14-15,17-18,20-21,28H,6-7,10,13,16,19,22-27H2,1-5H3,(H,32,34)(H,33,35)/b9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyRMCFIVUZBILRIV-QXPWYRSVSA-N
MW516.77 g/mol
LogP7.34
Rot. Bonds20

About tert-butyl N-[2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoylamino]ethyl]carbamate

tert-butyl N-[2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoylamino]ethyl]carbamate (PubChem CID 86676977) has the molecular formula C31H52N2O4 and a molecular weight of 516.77 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoylamino]ethyl]carbamate
PubChem CID86676977
Molecular FormulaC31H52N2O4
Molecular Weight516.77 g/mol
Exact Mass516.39
IUPAC Nametert-butyl N-[2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoylamino]ethyl]carbamate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C31H52N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-36-28(7-2)29(34)32-25-26-33-30(35)37-31(3,4)5/h8-9,11-12,14-15,17-18,20-21,28H,6-7,10,13,16,19,22-27H2,1-5H3,(H,32,34)(H,33,35)/b9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyRMCFIVUZBILRIV-QXPWYRSVSA-N
XLogP7.34
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoylamino]ethyl]carbamate (CID 86676977) is tert-butyl N-[2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoylamino]ethyl]carbamate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoylamino]ethyl]carbamate?
The InChIKey is RMCFIVUZBILRIV-QXPWYRSVSA-N. The full InChI is InChI=1S/C31H52N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-36-28(7-2)29(34)32-25-26-33-30(35)37-31(3,4)5/h8-9,11-12,14-15,17-18,20-21,28H,6-7,10,13,16,19,22-27H2,1-5H3,(H,32,34)(H,33,35)/b9-8-,12-11-,15-14-,18-17-,21-20-.
What are the key properties of tert-butyl N-[2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoylamino]ethyl]carbamate?
tert-butyl N-[2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoylamino]ethyl]carbamate has a molecular weight of 516.77 g/mol, XLogP of 7.34, 20 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-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoylamino]ethyl]carbamate is sourced from PubChem (CID 86676977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).