(9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide

C42H76N4O2 — CID 88945332

IUPAC(9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNC(=O)C(C/C(=C/N)NC)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C42H76N4O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-45-42(48)40(37-39(38-43)44-3)46-41(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,38,40,44H,4-11,16-17,22-37,43H2,1-3H3,(H,45,48)(H,46,47)/b14-12-,15-13-,20-18-,21-19-,39-38-
InChIKeyGISZDCNUIWDIRK-XNWXJKOCSA-N
MW669.10 g/mol
LogP10.62
Rot. Bonds34

About (9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide

(9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide (PubChem CID 88945332) has the molecular formula C42H76N4O2 and a molecular weight of 669.10 g/mol. Its IUPAC name is (9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide.

Molecular Properties

Compound Name(9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide
PubChem CID88945332
Molecular FormulaC42H76N4O2
Molecular Weight669.10 g/mol
Exact Mass668.60
IUPAC Name(9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNC(=O)C(C/C(=C/N)NC)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C42H76N4O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-45-42(48)40(37-39(38-43)44-3)46-41(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,38,40,44H,4-11,16-17,22-37,43H2,1-3H3,(H,45,48)(H,46,47)/b14-12-,15-13-,20-18-,21-19-,39-38-
InChIKeyGISZDCNUIWDIRK-XNWXJKOCSA-N
XLogP10.62
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.10
LogP ≤ 510.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide?
The IUPAC name of (9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide (CID 88945332) is (9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide.
What is the SMILES notation for (9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide?
The canonical SMILES for (9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCCNC(=O)C(C/C(=C/N)NC)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of (9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide?
The InChIKey is GISZDCNUIWDIRK-XNWXJKOCSA-N. The full InChI is InChI=1S/C42H76N4O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-45-42(48)40(37-39(38-43)44-3)46-41(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,38,40,44H,4-11,16-17,22-37,43H2,1-3H3,(H,45,48)(H,46,47)/b14-12-,15-13-,20-18-,21-19-,39-38-.
What are the key properties of (9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide?
(9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide has a molecular weight of 669.10 g/mol, XLogP of 10.62, 34 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide is sourced from PubChem (CID 88945332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).