[(2E)-4-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]amino]penta-2,4-dienoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C34H51NO4 — CID 121419180

IUPAC[(2E)-4-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]amino]penta-2,4-dienoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESC=C(/C=C/C(=O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)N[C@@H](CC(C)C)C(=O)C(C)C
InChIInChI=1S/C34H51NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-32(36)39-33(37)26-25-30(6)35-31(27-28(2)3)34(38)29(4)5/h8-9,11-12,14-15,17-18,20-21,25-26,28-29,31,35H,6-7,10,13,16,19,22-24,27H2,1-5H3/b9-8-,12-11-,15-14-,18-17-,21-20-,26-25+/t31-/m0/s1
InChIKeyQRFVRZMFBDSRRA-UFUGBXOJSA-N
MW537.79 g/mol
LogP8.28
Rot. Bonds21

About [(2E)-4-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]amino]penta-2,4-dienoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[(2E)-4-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]amino]penta-2,4-dienoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 121419180) has the molecular formula C34H51NO4 and a molecular weight of 537.79 g/mol. Its IUPAC name is [(2E)-4-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]amino]penta-2,4-dienoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name[(2E)-4-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]amino]penta-2,4-dienoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
PubChem CID121419180
Molecular FormulaC34H51NO4
Molecular Weight537.79 g/mol
Exact Mass537.38
IUPAC Name[(2E)-4-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]amino]penta-2,4-dienoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESC=C(/C=C/C(=O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)N[C@@H](CC(C)C)C(=O)C(C)C
InChIInChI=1S/C34H51NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-32(36)39-33(37)26-25-30(6)35-31(27-28(2)3)34(38)29(4)5/h8-9,11-12,14-15,17-18,20-21,25-26,28-29,31,35H,6-7,10,13,16,19,22-24,27H2,1-5H3/b9-8-,12-11-,15-14-,18-17-,21-20-,26-25+/t31-/m0/s1
InChIKeyQRFVRZMFBDSRRA-UFUGBXOJSA-N
XLogP8.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.79
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2E)-4-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]amino]penta-2,4-dienoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate with MolForge

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Related Compounds

[(E)-4-oxopent-2-enoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 121241615
tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate
CID 154134674
methyl (5E,8E)-undeca-5,8-dienoate
CID 102118348
methyl (2S)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-4-methylpentanoate
CID 126722993
(7Z,10Z,13Z,16Z,19Z)-N-(5-methyl-2-oxohexan-3-yl)docosa-7,10,13,16,19-pentaenamide
CID 129181068
(E)-4-[(5Z,8Z)-deca-5,8-dienoyl]oxy-4-oxobut-2-enoic acid
CID 130310038
3-methylbutan-2-yl (5Z,8Z,11Z,14Z,17Z,20Z)-tricosa-5,8,11,14,17,20-hexaenoate
CID 140882591
4-oxopentanoyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 121241520
methyl 2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4-methylpentanoate
CID 72539769
[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate
CID 175476714
(2-amino-4-methylpentanoyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 140526962
[(E)-4-oxopent-2-enoyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate
CID 121241617

Frequently Asked Questions

What is the IUPAC name of [(2E)-4-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]amino]penta-2,4-dienoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of [(2E)-4-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]amino]penta-2,4-dienoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 121419180) is [(2E)-4-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]amino]penta-2,4-dienoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for [(2E)-4-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]amino]penta-2,4-dienoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for [(2E)-4-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]amino]penta-2,4-dienoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is C=C(/C=C/C(=O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)N[C@@H](CC(C)C)C(=O)C(C)C.
What is the InChIKey of [(2E)-4-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]amino]penta-2,4-dienoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The InChIKey is QRFVRZMFBDSRRA-UFUGBXOJSA-N. The full InChI is InChI=1S/C34H51NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-32(36)39-33(37)26-25-30(6)35-31(27-28(2)3)34(38)29(4)5/h8-9,11-12,14-15,17-18,20-21,25-26,28-29,31,35H,6-7,10,13,16,19,22-24,27H2,1-5H3/b9-8-,12-11-,15-14-,18-17-,21-20-,26-25+/t31-/m0/s1.
What are the key properties of [(2E)-4-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]amino]penta-2,4-dienoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
[(2E)-4-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]amino]penta-2,4-dienoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 537.79 g/mol, XLogP of 8.28, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-4-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]amino]penta-2,4-dienoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 121419180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).