1,3-dihydroxypropan-2-yl 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate

C34H52N2O8 — CID 87351224

IUPAC1,3-dihydroxypropan-2-yl 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(CCCCNC(=O)/C=C/C(=O)OC)C(=O)OC(CO)CO
InChIInChI=1S/C34H52N2O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-32(40)36-30(34(42)44-29(27-37)28-38)22-20-21-26-35-31(39)24-25-33(41)43-2/h4-5,7-8,10-11,13-14,16-17,24-25,29-30,37-38H,3,6,9,12,15,18-23,26-28H2,1-2H3,(H,35,39)(H,36,40)/b5-4-,8-7-,11-10-,14-13-,17-16-,25-24+
InChIKeyHAYYPMVFKOCMJQ-PSOVHKSISA-N
MW616.80 g/mol
LogP4.30
Rot. Bonds25

About 1,3-dihydroxypropan-2-yl 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate

1,3-dihydroxypropan-2-yl 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate (PubChem CID 87351224) has the molecular formula C34H52N2O8 and a molecular weight of 616.80 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate
PubChem CID87351224
Molecular FormulaC34H52N2O8
Molecular Weight616.80 g/mol
Exact Mass616.37
IUPAC Name1,3-dihydroxypropan-2-yl 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(CCCCNC(=O)/C=C/C(=O)OC)C(=O)OC(CO)CO
InChIInChI=1S/C34H52N2O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-32(40)36-30(34(42)44-29(27-37)28-38)22-20-21-26-35-31(39)24-25-33(41)43-2/h4-5,7-8,10-11,13-14,16-17,24-25,29-30,37-38H,3,6,9,12,15,18-23,26-28H2,1-2H3,(H,35,39)(H,36,40)/b5-4-,8-7-,11-10-,14-13-,17-16-,25-24+
InChIKeyHAYYPMVFKOCMJQ-PSOVHKSISA-N
XLogP4.30
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.80
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1,3-dihydroxypropan-2-yl 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate with MolForge

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Related Compounds

1,3-dihydroxypropan-2-yl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate
CID 87351195
1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-ethoxy-4-oxobut-2-enoyl)amino]hexanoate
CID 173062478
1,3-dihydroxypropan-2-yl (2S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]pentanoate
CID 53340399
1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate
CID 87351477
1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-[(4-ethoxy-4-oxobut-2-enoyl)amino]pentanoate
CID 173062414
1,3-dihydroxypropan-2-yl (2S)-2-[(4-ethoxy-4-oxobut-2-enoyl)amino]-5-(icosa-5,8,11,14,17-pentaenoylamino)pentanoate
CID 173062453
(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid
CID 123461309
1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[(2-hydroxybenzoyl)amino]hexanoate
CID 59409971
methyl (E)-4-[[5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxypentyl]amino]-4-oxobut-2-enoate
CID 87351263
(5E,8E,11E,14E,17E)-N-[6-hydroxy-5-(hydroxymethyl)hexyl]icosa-5,8,11,14,17-pentaenamide
CID 178188600
4-[[3-(1,3-dihydroxypropan-2-yloxycarbonyl)-5-(docosa-4,7,10,13,16,19-hexaenoylamino)pentyl]amino]-4-oxobut-2-enoic acid
CID 123298917
methyl (2S)-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-(pyridine-3-carbonylamino)hexanoate
CID 58173194

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate (CID 87351224) is 1,3-dihydroxypropan-2-yl 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(CCCCNC(=O)/C=C/C(=O)OC)C(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate?
The InChIKey is HAYYPMVFKOCMJQ-PSOVHKSISA-N. The full InChI is InChI=1S/C34H52N2O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-32(40)36-30(34(42)44-29(27-37)28-38)22-20-21-26-35-31(39)24-25-33(41)43-2/h4-5,7-8,10-11,13-14,16-17,24-25,29-30,37-38H,3,6,9,12,15,18-23,26-28H2,1-2H3,(H,35,39)(H,36,40)/b5-4-,8-7-,11-10-,14-13-,17-16-,25-24+.
What are the key properties of 1,3-dihydroxypropan-2-yl 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate?
1,3-dihydroxypropan-2-yl 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate has a molecular weight of 616.80 g/mol, XLogP of 4.30, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate is sourced from PubChem (CID 87351224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).