(2-amino-4-methylpentanoyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C28H43NO3 — CID 140526962

IUPAC(2-amino-4-methylpentanoyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(=O)C(N)CC(C)C
InChIInChI=1S/C28H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)32-28(31)26(29)24-25(2)3/h5-6,8-9,11-12,14-15,17-18,20-21,25-26H,4,7,10,13,16,19,22-24,29H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeySOWXNHVKPYGTEH-YNUSHXQLSA-N
MW441.66 g/mol
LogP6.91
Rot. Bonds17

About (2-amino-4-methylpentanoyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

(2-amino-4-methylpentanoyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 140526962) has the molecular formula C28H43NO3 and a molecular weight of 441.66 g/mol. Its IUPAC name is (2-amino-4-methylpentanoyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name(2-amino-4-methylpentanoyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
PubChem CID140526962
Molecular FormulaC28H43NO3
Molecular Weight441.66 g/mol
Exact Mass441.32
IUPAC Name(2-amino-4-methylpentanoyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(=O)C(N)CC(C)C
InChIInChI=1S/C28H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)32-28(31)26(29)24-25(2)3/h5-6,8-9,11-12,14-15,17-18,20-21,25-26H,4,7,10,13,16,19,22-24,29H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeySOWXNHVKPYGTEH-YNUSHXQLSA-N
XLogP6.91
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2-amino-4-methylpentanoyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate 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

(2-aminoacetyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 163810867
[(E)-hept-4-enoyl] (E)-hept-4-enoate
CID 22081122
ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 53249755
methyl (4E,7E)-deca-4,7-dienoate
CID 102118317
tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate
CID 154134674
methyl 2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4-methylpentanoate
CID 72539769
prop-2-enyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 87748807
prop-2-enyl docosa-4,7,10,13,16,19-hexaenoate
CID 91333879
2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 165308031
4-amino-5-henicosa-3,6,9,12,15,18-hexaenoyloxy-5-oxopentanoic acid
CID 123221679
(7Z,10Z,13Z,16Z,19Z,22Z)-2-methylpentacosa-7,10,13,16,19,22-hexaen-4-one
CID 157466418
[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-amino-4-methylpentanoate
CID 87815188

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-methylpentanoyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of (2-amino-4-methylpentanoyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 140526962) is (2-amino-4-methylpentanoyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for (2-amino-4-methylpentanoyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for (2-amino-4-methylpentanoyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(=O)C(N)CC(C)C.
What is the InChIKey of (2-amino-4-methylpentanoyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is SOWXNHVKPYGTEH-YNUSHXQLSA-N. The full InChI is InChI=1S/C28H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)32-28(31)26(29)24-25(2)3/h5-6,8-9,11-12,14-15,17-18,20-21,25-26H,4,7,10,13,16,19,22-24,29H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-.
What are the key properties of (2-amino-4-methylpentanoyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
(2-amino-4-methylpentanoyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 441.66 g/mol, XLogP of 6.91, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methylpentanoyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 140526962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).