5-(diaminomethylideneamino)-2-[[(2E,4E)-9-hydroxydeca-2,4-dienoyl]amino]pentanoic acid

C16H28N4O4 — CID 143692969

IUPAC5-(diaminomethylideneamino)-2-[[(2E,4E)-9-hydroxydeca-2,4-dienoyl]amino]pentanoic acid
SMILESCC(O)CCC/C=C/C=C/C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C16H28N4O4/c1-12(21)8-5-3-2-4-6-10-14(22)20-13(15(23)24)9-7-11-19-16(17)18/h2,4,6,10,12-13,21H,3,5,7-9,11H2,1H3,(H,20,22)(H,23,24)(H4,17,18,19)/b4-2+,10-6+
InChIKeyOQSDOZUDAVWYNO-QKZJIALXSA-N
MW340.42 g/mol
LogP0.27
Rot. Bonds12

About 5-(diaminomethylideneamino)-2-[[(2E,4E)-9-hydroxydeca-2,4-dienoyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[(2E,4E)-9-hydroxydeca-2,4-dienoyl]amino]pentanoic acid (PubChem CID 143692969) has the molecular formula C16H28N4O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[(2E,4E)-9-hydroxydeca-2,4-dienoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-[[(2E,4E)-9-hydroxydeca-2,4-dienoyl]amino]pentanoic acid
PubChem CID143692969
Molecular FormulaC16H28N4O4
Molecular Weight340.42 g/mol
Exact Mass340.21
IUPAC Name5-(diaminomethylideneamino)-2-[[(2E,4E)-9-hydroxydeca-2,4-dienoyl]amino]pentanoic acid
SMILESCC(O)CCC/C=C/C=C/C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C16H28N4O4/c1-12(21)8-5-3-2-4-6-10-14(22)20-13(15(23)24)9-7-11-19-16(17)18/h2,4,6,10,12-13,21H,3,5,7-9,11H2,1H3,(H,20,22)(H,23,24)(H4,17,18,19)/b4-2+,10-6+
InChIKeyOQSDOZUDAVWYNO-QKZJIALXSA-N
XLogP0.27
TPSA151.03 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 50.27
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'}

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Related Compounds

5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-hydroxydodeca-2,4,6-trienoyl]amino]pentanoic acid
CID 89121992
(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
(2S)-2-[2-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]hydrazinyl]-4-methylpentanoic acid
CID 174652219
(2R)-5-(diaminomethylideneamino)-2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]pentanoic acid
CID 57329063
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoic acid
CID 175801756
5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid
CID 123566302
5-amino-2-[[5-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 18233102

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[[(2E,4E)-9-hydroxydeca-2,4-dienoyl]amino]pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-[[(2E,4E)-9-hydroxydeca-2,4-dienoyl]amino]pentanoic acid (CID 143692969) is 5-(diaminomethylideneamino)-2-[[(2E,4E)-9-hydroxydeca-2,4-dienoyl]amino]pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[(2E,4E)-9-hydroxydeca-2,4-dienoyl]amino]pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-[[(2E,4E)-9-hydroxydeca-2,4-dienoyl]amino]pentanoic acid is CC(O)CCC/C=C/C=C/C(=O)NC(CCCN=C(N)N)C(=O)O.
What is the InChIKey of 5-(diaminomethylideneamino)-2-[[(2E,4E)-9-hydroxydeca-2,4-dienoyl]amino]pentanoic acid?
The InChIKey is OQSDOZUDAVWYNO-QKZJIALXSA-N. The full InChI is InChI=1S/C16H28N4O4/c1-12(21)8-5-3-2-4-6-10-14(22)20-13(15(23)24)9-7-11-19-16(17)18/h2,4,6,10,12-13,21H,3,5,7-9,11H2,1H3,(H,20,22)(H,23,24)(H4,17,18,19)/b4-2+,10-6+.
What are the key properties of 5-(diaminomethylideneamino)-2-[[(2E,4E)-9-hydroxydeca-2,4-dienoyl]amino]pentanoic acid?
5-(diaminomethylideneamino)-2-[[(2E,4E)-9-hydroxydeca-2,4-dienoyl]amino]pentanoic acid has a molecular weight of 340.42 g/mol, XLogP of 0.27, 12 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)-9-hydroxydeca-2,4-dienoyl]amino]pentanoic acid is sourced from PubChem (CID 143692969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).