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

C37H68N2O2 — CID 144516762

IUPAC(E)-N-[(1R,2S)-2-[[(E)-heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide
SMILESCCCCCCCCCCCCCC/C=C/C(=O)N[C@H]1C[C@H]1NC(=O)/C=C/CCCCCCCCCCCCCC
InChIInChI=1S/C37H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(40)38-34-33-35(34)39-37(41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-32,34-35H,3-28,33H2,1-2H3,(H,38,40)(H,39,41)/b31-29+,32-30+/t34-,35+
InChIKeyYUVVEVNVAGYALF-HOZGZXPRSA-N
MW572.96 g/mol
LogP10.65
Rot. Bonds30

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

(E)-N-[(1R,2S)-2-[[(E)-heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide (PubChem CID 144516762) has the molecular formula C37H68N2O2 and a molecular weight of 572.96 g/mol. Its IUPAC name is (E)-N-[(1R,2S)-2-[[(E)-heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R,2S)-2-[[(E)-heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide
PubChem CID144516762
Molecular FormulaC37H68N2O2
Molecular Weight572.96 g/mol
Exact Mass572.53
IUPAC Name(E)-N-[(1R,2S)-2-[[(E)-heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide
SMILESCCCCCCCCCCCCCC/C=C/C(=O)N[C@H]1C[C@H]1NC(=O)/C=C/CCCCCCCCCCCCCC
InChIInChI=1S/C37H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(40)38-34-33-35(34)39-37(41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-32,34-35H,3-28,33H2,1-2H3,(H,38,40)(H,39,41)/b31-29+,32-30+/t34-,35+
InChIKeyYUVVEVNVAGYALF-HOZGZXPRSA-N
XLogP10.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.96
LogP ≤ 510.65
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)-heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide with MolForge

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Related Compounds

(E)-N-[(1R,2S)-2-[[(E)-octadec-2-enoyl]amino]cyclopropyl]octadec-2-enamide
CID 144516819
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)-heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide?
The IUPAC name of (E)-N-[(1R,2S)-2-[[(E)-heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide (CID 144516762) is (E)-N-[(1R,2S)-2-[[(E)-heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide.
What is the SMILES notation for (E)-N-[(1R,2S)-2-[[(E)-heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide?
The canonical SMILES for (E)-N-[(1R,2S)-2-[[(E)-heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide is CCCCCCCCCCCCCC/C=C/C(=O)N[C@H]1C[C@H]1NC(=O)/C=C/CCCCCCCCCCCCCC.
What is the InChIKey of (E)-N-[(1R,2S)-2-[[(E)-heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide?
The InChIKey is YUVVEVNVAGYALF-HOZGZXPRSA-N. The full InChI is InChI=1S/C37H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(40)38-34-33-35(34)39-37(41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-32,34-35H,3-28,33H2,1-2H3,(H,38,40)(H,39,41)/b31-29+,32-30+/t34-,35+.
What are the key properties of (E)-N-[(1R,2S)-2-[[(E)-heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide?
(E)-N-[(1R,2S)-2-[[(E)-heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide has a molecular weight of 572.96 g/mol, XLogP of 10.65, 30 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)-heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide is sourced from PubChem (CID 144516762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).