(E)-9-cyano-N-[6-(2,5-dioxopyrrol-1-yl)-5-methylhexyl]-N'-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide

C34H49N5O6 — CID 21359095

IUPAC(E)-9-cyano-N-[6-(2,5-dioxopyrrol-1-yl)-5-methylhexyl]-N'-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide
SMILESCC(CCCCNC(=O)CCC/C=C/CCC(C#N)CCC(=O)NCCCC(C)CN1C(=O)C=CC1=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C34H49N5O6/c1-26(24-38-31(42)17-18-32(38)43)11-8-9-21-36-29(40)14-7-5-3-4-6-13-28(23-35)15-16-30(41)37-22-10-12-27(2)25-39-33(44)19-20-34(39)45/h3-4,17-20,26-28H,5-16,21-22,24-25H2,1-2H3,(H,36,40)(H,37,41)/b4-3+
InChIKeyFIIPYSZQKOETAD-ONEGZZNKSA-N
MW623.80 g/mol
LogP3.72
Rot. Bonds23

About (E)-9-cyano-N-[6-(2,5-dioxopyrrol-1-yl)-5-methylhexyl]-N'-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide

(E)-9-cyano-N-[6-(2,5-dioxopyrrol-1-yl)-5-methylhexyl]-N'-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide (PubChem CID 21359095) has the molecular formula C34H49N5O6 and a molecular weight of 623.80 g/mol. Its IUPAC name is (E)-9-cyano-N-[6-(2,5-dioxopyrrol-1-yl)-5-methylhexyl]-N'-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide.

Molecular Properties

Compound Name(E)-9-cyano-N-[6-(2,5-dioxopyrrol-1-yl)-5-methylhexyl]-N'-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide
PubChem CID21359095
Molecular FormulaC34H49N5O6
Molecular Weight623.80 g/mol
Exact Mass623.37
IUPAC Name(E)-9-cyano-N-[6-(2,5-dioxopyrrol-1-yl)-5-methylhexyl]-N'-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide
SMILESCC(CCCCNC(=O)CCC/C=C/CCC(C#N)CCC(=O)NCCCC(C)CN1C(=O)C=CC1=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C34H49N5O6/c1-26(24-38-31(42)17-18-32(38)43)11-8-9-21-36-29(40)14-7-5-3-4-6-13-28(23-35)15-16-30(41)37-22-10-12-27(2)25-39-33(44)19-20-34(39)45/h3-4,17-20,26-28H,5-16,21-22,24-25H2,1-2H3,(H,36,40)(H,37,41)/b4-3+
InChIKeyFIIPYSZQKOETAD-ONEGZZNKSA-N
XLogP3.72
TPSA156.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.80
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide
CID 22949703
6-(2,5-dioxopyrrol-1-yl)-N-(5-methylheptyl)hexanamide
CID 145076872
10-cyano-N-[6-(10-cyanooctadecanoylamino)hexyl]octadecanamide
CID 87578071
4-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)butanamide
CID 121327484
acetamide;3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-methyl-6-oxohexyl]propanamide
CID 91395797
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide
CID 20719178
1-(2-methyldodecyl)pyrrole-2,5-dione
CID 129274681
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
cyclopent-4-ene-1,3-dione;2,6-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide
CID 158153023
N-[(5R)-5-[bis[2-(diethylamino)ethyl]amino]hexyl]-4-(2,5-dioxopyrrol-1-yl)butanamide
CID 58654612
N-(8-methylheptadecyl)-7-[[(Z)-octadec-8-enyl]amino]heptanamide
CID 142147810
3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide
CID 58587501

Frequently Asked Questions

What is the IUPAC name of (E)-9-cyano-N-[6-(2,5-dioxopyrrol-1-yl)-5-methylhexyl]-N'-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide?
The IUPAC name of (E)-9-cyano-N-[6-(2,5-dioxopyrrol-1-yl)-5-methylhexyl]-N'-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide (CID 21359095) is (E)-9-cyano-N-[6-(2,5-dioxopyrrol-1-yl)-5-methylhexyl]-N'-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide.
What is the SMILES notation for (E)-9-cyano-N-[6-(2,5-dioxopyrrol-1-yl)-5-methylhexyl]-N'-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide?
The canonical SMILES for (E)-9-cyano-N-[6-(2,5-dioxopyrrol-1-yl)-5-methylhexyl]-N'-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide is CC(CCCCNC(=O)CCC/C=C/CCC(C#N)CCC(=O)NCCCC(C)CN1C(=O)C=CC1=O)CN1C(=O)C=CC1=O.
What is the InChIKey of (E)-9-cyano-N-[6-(2,5-dioxopyrrol-1-yl)-5-methylhexyl]-N'-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide?
The InChIKey is FIIPYSZQKOETAD-ONEGZZNKSA-N. The full InChI is InChI=1S/C34H49N5O6/c1-26(24-38-31(42)17-18-32(38)43)11-8-9-21-36-29(40)14-7-5-3-4-6-13-28(23-35)15-16-30(41)37-22-10-12-27(2)25-39-33(44)19-20-34(39)45/h3-4,17-20,26-28H,5-16,21-22,24-25H2,1-2H3,(H,36,40)(H,37,41)/b4-3+.
What are the key properties of (E)-9-cyano-N-[6-(2,5-dioxopyrrol-1-yl)-5-methylhexyl]-N'-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide?
(E)-9-cyano-N-[6-(2,5-dioxopyrrol-1-yl)-5-methylhexyl]-N'-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide has a molecular weight of 623.80 g/mol, XLogP of 3.72, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-cyano-N-[6-(2,5-dioxopyrrol-1-yl)-5-methylhexyl]-N'-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide is sourced from PubChem (CID 21359095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).