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

C33H47N5O6 — CID 22949697

IUPAC(E)-9-cyano-N,N'-bis[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide
SMILESCC(CCCNC(=O)CCC/C=C/CCC(C#N)CCC(=O)NCCCC(C)CN1C(=O)C=CC1=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C33H47N5O6/c1-25(23-37-30(41)16-17-31(37)42)10-8-20-35-28(39)13-7-5-3-4-6-12-27(22-34)14-15-29(40)36-21-9-11-26(2)24-38-32(43)18-19-33(38)44/h3-4,16-19,25-27H,5-15,20-21,23-24H2,1-2H3,(H,35,39)(H,36,40)/b4-3+
InChIKeyMOBFUSIHOIJKEF-ONEGZZNKSA-N
MW609.77 g/mol
LogP3.33
Rot. Bonds22

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

(E)-9-cyano-N,N'-bis[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide (PubChem CID 22949697) has the molecular formula C33H47N5O6 and a molecular weight of 609.77 g/mol. Its IUPAC name is (E)-9-cyano-N,N'-bis[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide.

Molecular Properties

Compound Name(E)-9-cyano-N,N'-bis[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide
PubChem CID22949697
Molecular FormulaC33H47N5O6
Molecular Weight609.77 g/mol
Exact Mass609.35
IUPAC Name(E)-9-cyano-N,N'-bis[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide
SMILESCC(CCCNC(=O)CCC/C=C/CCC(C#N)CCC(=O)NCCCC(C)CN1C(=O)C=CC1=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C33H47N5O6/c1-25(23-37-30(41)16-17-31(37)42)10-8-20-35-28(39)13-7-5-3-4-6-12-27(22-34)14-15-29(40)36-21-9-11-26(2)24-38-32(43)18-19-33(38)44/h3-4,16-19,25-27H,5-15,20-21,23-24H2,1-2H3,(H,35,39)(H,36,40)/b4-3+
InChIKeyMOBFUSIHOIJKEF-ONEGZZNKSA-N
XLogP3.33
TPSA156.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.77
LogP ≤ 53.33
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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Frequently Asked Questions

What is the IUPAC name of (E)-9-cyano-N,N'-bis[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide?
The IUPAC name of (E)-9-cyano-N,N'-bis[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide (CID 22949697) is (E)-9-cyano-N,N'-bis[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide.
What is the SMILES notation for (E)-9-cyano-N,N'-bis[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide?
The canonical SMILES for (E)-9-cyano-N,N'-bis[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide is CC(CCCNC(=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,N'-bis[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide?
The InChIKey is MOBFUSIHOIJKEF-ONEGZZNKSA-N. The full InChI is InChI=1S/C33H47N5O6/c1-25(23-37-30(41)16-17-31(37)42)10-8-20-35-28(39)13-7-5-3-4-6-12-27(22-34)14-15-29(40)36-21-9-11-26(2)24-38-32(43)18-19-33(38)44/h3-4,16-19,25-27H,5-15,20-21,23-24H2,1-2H3,(H,35,39)(H,36,40)/b4-3+.
What are the key properties of (E)-9-cyano-N,N'-bis[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide?
(E)-9-cyano-N,N'-bis[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide has a molecular weight of 609.77 g/mol, XLogP of 3.33, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-cyano-N,N'-bis[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]dodec-5-enediamide is sourced from PubChem (CID 22949697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).