(E)-N-[(1R,2S)-2-[[(E)-octadec-2-enoyl]amino]cyclopropyl]octadec-2-enamide

C39H72N2O2 — CID 144516819

IUPAC(E)-N-[(1R,2S)-2-[[(E)-octadec-2-enoyl]amino]cyclopropyl]octadec-2-enamide
SMILESCCCCCCCCCCCCCCC/C=C/C(=O)N[C@H]1C[C@H]1NC(=O)/C=C/CCCCCCCCCCCCCCC
InChIInChI=1S/C39H72N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(42)40-36-35-37(36)41-39(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34,36-37H,3-30,35H2,1-2H3,(H,40,42)(H,41,43)/b33-31+,34-32+/t36-,37+
InChIKeyBZIORKTWKKKIIZ-DORYNZSTSA-N
MW601.02 g/mol
LogP11.43
Rot. Bonds32

About (E)-N-[(1R,2S)-2-[[(E)-octadec-2-enoyl]amino]cyclopropyl]octadec-2-enamide

(E)-N-[(1R,2S)-2-[[(E)-octadec-2-enoyl]amino]cyclopropyl]octadec-2-enamide (PubChem CID 144516819) has the molecular formula C39H72N2O2 and a molecular weight of 601.02 g/mol. Its IUPAC name is (E)-N-[(1R,2S)-2-[[(E)-octadec-2-enoyl]amino]cyclopropyl]octadec-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R,2S)-2-[[(E)-octadec-2-enoyl]amino]cyclopropyl]octadec-2-enamide
PubChem CID144516819
Molecular FormulaC39H72N2O2
Molecular Weight601.02 g/mol
Exact Mass600.56
IUPAC Name(E)-N-[(1R,2S)-2-[[(E)-octadec-2-enoyl]amino]cyclopropyl]octadec-2-enamide
SMILESCCCCCCCCCCCCCCC/C=C/C(=O)N[C@H]1C[C@H]1NC(=O)/C=C/CCCCCCCCCCCCCCC
InChIInChI=1S/C39H72N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(42)40-36-35-37(36)41-39(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34,36-37H,3-30,35H2,1-2H3,(H,40,42)(H,41,43)/b33-31+,34-32+/t36-,37+
InChIKeyBZIORKTWKKKIIZ-DORYNZSTSA-N
XLogP11.43
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.02
LogP ≤ 511.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(1R,2S)-2-[[(E)-octadec-2-enoyl]amino]cyclopropyl]octadec-2-enamide with MolForge

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Related Compounds

(E)-N-[(1R,2S)-2-[[(E)-heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide
CID 144516762
11-hydroxy-N-[(1R,2R)-2-(11-hydroxyundec-2-enoylamino)cyclopropyl]undec-2-enamide
CID 123565644
17-hydroxy-N-[(1S,2R)-2-(17-hydroxyheptadec-2-enoylamino)cyclopropyl]heptadec-2-enamide
CID 123255928
(E)-N-[(1S,3R)-3-[[(E)-dec-2-enoyl]amino]cyclopentyl]dec-2-enamide
CID 144516859
(E)-N-cyclopropylnon-2-enamide
CID 144516886
N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide
CID 87333364
(E)-N-[(1R,3S)-3-methylcyclopentyl]nonadec-2-enamide;(E)-nonadec-2-enamide
CID 144516738
(E)-15-hydroxy-N-[(1R,2R)-2-[[(E)-14-hydroxytetradec-2-enoyl]amino]cyclobutyl]pentadec-2-enamide
CID 90381702
(E)-N-butyldec-2-enamide
CID 160628271
(E)-N-[(1R,3S)-3-methylcyclopentyl]oct-2-enamide;(E)-oct-2-enamide
CID 144516731
2-[[(E)-hexadec-2-enoyl]amino]acetic acid
CID 139292150
2-(dodec-2-enoylamino)acetic acid
CID 75296754

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R,2S)-2-[[(E)-octadec-2-enoyl]amino]cyclopropyl]octadec-2-enamide?
The IUPAC name of (E)-N-[(1R,2S)-2-[[(E)-octadec-2-enoyl]amino]cyclopropyl]octadec-2-enamide (CID 144516819) is (E)-N-[(1R,2S)-2-[[(E)-octadec-2-enoyl]amino]cyclopropyl]octadec-2-enamide.
What is the SMILES notation for (E)-N-[(1R,2S)-2-[[(E)-octadec-2-enoyl]amino]cyclopropyl]octadec-2-enamide?
The canonical SMILES for (E)-N-[(1R,2S)-2-[[(E)-octadec-2-enoyl]amino]cyclopropyl]octadec-2-enamide is CCCCCCCCCCCCCCC/C=C/C(=O)N[C@H]1C[C@H]1NC(=O)/C=C/CCCCCCCCCCCCCCC.
What is the InChIKey of (E)-N-[(1R,2S)-2-[[(E)-octadec-2-enoyl]amino]cyclopropyl]octadec-2-enamide?
The InChIKey is BZIORKTWKKKIIZ-DORYNZSTSA-N. The full InChI is InChI=1S/C39H72N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(42)40-36-35-37(36)41-39(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34,36-37H,3-30,35H2,1-2H3,(H,40,42)(H,41,43)/b33-31+,34-32+/t36-,37+.
What are the key properties of (E)-N-[(1R,2S)-2-[[(E)-octadec-2-enoyl]amino]cyclopropyl]octadec-2-enamide?
(E)-N-[(1R,2S)-2-[[(E)-octadec-2-enoyl]amino]cyclopropyl]octadec-2-enamide has a molecular weight of 601.02 g/mol, XLogP of 11.43, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R,2S)-2-[[(E)-octadec-2-enoyl]amino]cyclopropyl]octadec-2-enamide is sourced from PubChem (CID 144516819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).