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

C18H32N4O4 — CID 143918640

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,11S)-11-hydroxydodeca-2,4-dienoyl]amino]pentanoic acid
SMILESC[C@H](O)CCCCC/C=C/C=C/C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C18H32N4O4/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/h4,6,8,12,14-15,23H,2-3,5,7,9-11,13H2,1H3,(H,22,24)(H,25,26)(H4,19,20,21)/b6-4+,12-8+/t14-,15-/m0/s1
InChIKeyAEVHHRLBCNLXER-FPAHOTOMSA-N
MW368.48 g/mol
LogP1.05
Rot. Bonds14

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

(2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,11S)-11-hydroxydodeca-2,4-dienoyl]amino]pentanoic acid (PubChem CID 143918640) has the molecular formula C18H32N4O4 and a molecular weight of 368.48 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,11S)-11-hydroxydodeca-2,4-dienoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,11S)-11-hydroxydodeca-2,4-dienoyl]amino]pentanoic acid
PubChem CID143918640
Molecular FormulaC18H32N4O4
Molecular Weight368.48 g/mol
Exact Mass368.24
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,11S)-11-hydroxydodeca-2,4-dienoyl]amino]pentanoic acid
SMILESC[C@H](O)CCCCC/C=C/C=C/C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C18H32N4O4/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/h4,6,8,12,14-15,23H,2-3,5,7,9-11,13H2,1H3,(H,22,24)(H,25,26)(H4,19,20,21)/b6-4+,12-8+/t14-,15-/m0/s1
InChIKeyAEVHHRLBCNLXER-FPAHOTOMSA-N
XLogP1.05
TPSA151.03 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.05
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 (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,11S)-11-hydroxydodeca-2,4-dienoyl]amino]pentanoic acid with MolForge

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Related Compounds

5-(diaminomethylideneamino)-2-[[(2E,4E)-9-hydroxydeca-2,4-dienoyl]amino]pentanoic acid
CID 143692969
5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-hydroxydodeca-2,4,6-trienoyl]amino]pentanoic acid
CID 89121992
(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
5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid
CID 123566302
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;icosa-2,4,6,8,10-pentaenoic acid
CID 87895069
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
20-methylhenicosa-2,4-dienedioic acid
CID 118414903
(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid
CID 59709383
8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid
CID 118550139
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
(2S)-4-(diaminomethylideneamino)-2-[[(Z)-docos-11-enoyl]amino]butanoic acid
CID 171116614

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,11S)-11-hydroxydodeca-2,4-dienoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,11S)-11-hydroxydodeca-2,4-dienoyl]amino]pentanoic acid (CID 143918640) is (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,11S)-11-hydroxydodeca-2,4-dienoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,11S)-11-hydroxydodeca-2,4-dienoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,11S)-11-hydroxydodeca-2,4-dienoyl]amino]pentanoic acid is C[C@H](O)CCCCC/C=C/C=C/C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,11S)-11-hydroxydodeca-2,4-dienoyl]amino]pentanoic acid?
The InChIKey is AEVHHRLBCNLXER-FPAHOTOMSA-N. The full InChI is InChI=1S/C18H32N4O4/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/h4,6,8,12,14-15,23H,2-3,5,7,9-11,13H2,1H3,(H,22,24)(H,25,26)(H4,19,20,21)/b6-4+,12-8+/t14-,15-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,11S)-11-hydroxydodeca-2,4-dienoyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,11S)-11-hydroxydodeca-2,4-dienoyl]amino]pentanoic acid has a molecular weight of 368.48 g/mol, XLogP of 1.05, 14 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,11S)-11-hydroxydodeca-2,4-dienoyl]amino]pentanoic acid is sourced from PubChem (CID 143918640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).