5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-oxododeca-2,4,6-trienoyl]amino]pentanoic acid

C18H28N4O4 — CID 89121989

IUPAC5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-oxododeca-2,4,6-trienoyl]amino]pentanoic acid
SMILESCC(=O)CCC/C=C/C=C/C=C/C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C18H28N4O4/c1-14(23)10-7-5-3-2-4-6-8-12-16(24)22-15(17(25)26)11-9-13-21-18(19)20/h2-4,6,8,12,15H,5,7,9-11,13H2,1H3,(H,22,24)(H,25,26)(H4,19,20,21)/b3-2+,6-4+,12-8+
InChIKeyYMBWVURNUOAPNY-MZUACZMCSA-N
MW364.45 g/mol
LogP1.04
Rot. Bonds13

About 5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-oxododeca-2,4,6-trienoyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-oxododeca-2,4,6-trienoyl]amino]pentanoic acid (PubChem CID 89121989) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-oxododeca-2,4,6-trienoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-oxododeca-2,4,6-trienoyl]amino]pentanoic acid
PubChem CID89121989
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Name5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-oxododeca-2,4,6-trienoyl]amino]pentanoic acid
SMILESCC(=O)CCC/C=C/C=C/C=C/C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C18H28N4O4/c1-14(23)10-7-5-3-2-4-6-8-12-16(24)22-15(17(25)26)11-9-13-21-18(19)20/h2-4,6,8,12,15H,5,7,9-11,13H2,1H3,(H,22,24)(H,25,26)(H4,19,20,21)/b3-2+,6-4+,12-8+
InChIKeyYMBWVURNUOAPNY-MZUACZMCSA-N
XLogP1.04
TPSA147.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-oxododeca-2,4,6-trienoyl]amino]pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-oxododeca-2,4,6-trienoyl]amino]pentanoic acid (CID 89121989) is 5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-oxododeca-2,4,6-trienoyl]amino]pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-oxododeca-2,4,6-trienoyl]amino]pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-oxododeca-2,4,6-trienoyl]amino]pentanoic acid is CC(=O)CCC/C=C/C=C/C=C/C(=O)NC(CCCN=C(N)N)C(=O)O.
What is the InChIKey of 5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-oxododeca-2,4,6-trienoyl]amino]pentanoic acid?
The InChIKey is YMBWVURNUOAPNY-MZUACZMCSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-14(23)10-7-5-3-2-4-6-8-12-16(24)22-15(17(25)26)11-9-13-21-18(19)20/h2-4,6,8,12,15H,5,7,9-11,13H2,1H3,(H,22,24)(H,25,26)(H4,19,20,21)/b3-2+,6-4+,12-8+.
What are the key properties of 5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-oxododeca-2,4,6-trienoyl]amino]pentanoic acid?
5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-oxododeca-2,4,6-trienoyl]amino]pentanoic acid has a molecular weight of 364.45 g/mol, XLogP of 1.04, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-oxododeca-2,4,6-trienoyl]amino]pentanoic acid is sourced from PubChem (CID 89121989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).