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

C18H30N4O4 — CID 89121992

IUPAC5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-hydroxydodeca-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/C18H30N4O4/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/h2-4,6,8,12,14-15,23H,5,7,9-11,13H2,1H3,(H,22,24)(H,25,26)(H4,19,20,21)/b3-2+,6-4+,12-8+
InChIKeyPNICWAKRWKRALV-MZUACZMCSA-N
MW366.46 g/mol
LogP0.83
Rot. Bonds13

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

5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-hydroxydodeca-2,4,6-trienoyl]amino]pentanoic acid (PubChem CID 89121992) has the molecular formula C18H30N4O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-hydroxydodeca-2,4,6-trienoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-hydroxydodeca-2,4,6-trienoyl]amino]pentanoic acid
PubChem CID89121992
Molecular FormulaC18H30N4O4
Molecular Weight366.46 g/mol
Exact Mass366.23
IUPAC Name5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-hydroxydodeca-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/C18H30N4O4/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/h2-4,6,8,12,14-15,23H,5,7,9-11,13H2,1H3,(H,22,24)(H,25,26)(H4,19,20,21)/b3-2+,6-4+,12-8+
InChIKeyPNICWAKRWKRALV-MZUACZMCSA-N
XLogP0.83
TPSA151.03 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 50.83
H-Bond Donors ≤ 55
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'}

Analyze 5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-hydroxydodeca-2,4,6-trienoyl]amino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(diaminomethylideneamino)-2-[[(2E,4E)-9-hydroxydeca-2,4-dienoyl]amino]pentanoic acid
CID 143692969
(2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,11S)-11-hydroxydodeca-2,4-dienoyl]amino]pentanoic acid
CID 143918640
(2S)-5-(diaminomethylideneamino)-2-[[(2E,4E)-13-methyl-11-oxotetradeca-2,4-dienoyl]amino]pentanoic acid
CID 59293973
(2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid
CID 173147392
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid
CID 59709383
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
(2R)-5-(diaminomethylideneamino)-2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]pentanoic acid
CID 57329063
(2S)-2-[2-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]hydrazinyl]-4-methylpentanoic acid
CID 174652219
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;icosa-2,4,6,8,10-pentaenoic acid
CID 87895069
5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid
CID 123566302
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoic acid
CID 175801756

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-hydroxydodeca-2,4,6-trienoyl]amino]pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-hydroxydodeca-2,4,6-trienoyl]amino]pentanoic acid (CID 89121992) is 5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-hydroxydodeca-2,4,6-trienoyl]amino]pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-hydroxydodeca-2,4,6-trienoyl]amino]pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-hydroxydodeca-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-hydroxydodeca-2,4,6-trienoyl]amino]pentanoic acid?
The InChIKey is PNICWAKRWKRALV-MZUACZMCSA-N. The full InChI is InChI=1S/C18H30N4O4/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/h2-4,6,8,12,14-15,23H,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-hydroxydodeca-2,4,6-trienoyl]amino]pentanoic acid?
5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-hydroxydodeca-2,4,6-trienoyl]amino]pentanoic acid has a molecular weight of 366.46 g/mol, XLogP of 0.83, 13 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-hydroxydodeca-2,4,6-trienoyl]amino]pentanoic acid is sourced from PubChem (CID 89121992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).