3-(1,1-dihydroxypropan-2-yl)-6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-(pyridine-3-carbonylamino)hexanoic acid

C37H53N3O6 — CID 70306246

IUPAC3-(1,1-dihydroxypropan-2-yl)-6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-(pyridine-3-carbonylamino)hexanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCC(C(NC(=O)c1cccnc1)C(=O)O)C(C)C(O)O
InChIInChI=1S/C37H53N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-33(41)39-28-23-25-32(30(2)36(43)44)34(37(45)46)40-35(42)31-24-22-27-38-29-31/h4-5,7-8,10-11,13-14,16-17,19-20,22,24,27,29-30,32,34,36,43-44H,3,6,9,12,15,18,21,23,25-26,28H2,1-2H3,(H,39,41)(H,40,42)(H,45,46)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyHPHBLTGHYFFBEM-JDPCYWKWSA-N
MW635.85 g/mol
LogP6.20
Rot. Bonds24

About 3-(1,1-dihydroxypropan-2-yl)-6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-(pyridine-3-carbonylamino)hexanoic acid

3-(1,1-dihydroxypropan-2-yl)-6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-(pyridine-3-carbonylamino)hexanoic acid (PubChem CID 70306246) has the molecular formula C37H53N3O6 and a molecular weight of 635.85 g/mol. Its IUPAC name is 3-(1,1-dihydroxypropan-2-yl)-6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-(pyridine-3-carbonylamino)hexanoic acid.

Molecular Properties

Compound Name3-(1,1-dihydroxypropan-2-yl)-6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-(pyridine-3-carbonylamino)hexanoic acid
PubChem CID70306246
Molecular FormulaC37H53N3O6
Molecular Weight635.85 g/mol
Exact Mass635.39
IUPAC Name3-(1,1-dihydroxypropan-2-yl)-6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-(pyridine-3-carbonylamino)hexanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCC(C(NC(=O)c1cccnc1)C(=O)O)C(C)C(O)O
InChIInChI=1S/C37H53N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-33(41)39-28-23-25-32(30(2)36(43)44)34(37(45)46)40-35(42)31-24-22-27-38-29-31/h4-5,7-8,10-11,13-14,16-17,19-20,22,24,27,29-30,32,34,36,43-44H,3,6,9,12,15,18,21,23,25-26,28H2,1-2H3,(H,39,41)(H,40,42)(H,45,46)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyHPHBLTGHYFFBEM-JDPCYWKWSA-N
XLogP6.20
TPSA148.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.85
LogP ≤ 56.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(1,1-dihydroxypropan-2-yl)-6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-(pyridine-3-carbonylamino)hexanoic acid with MolForge

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Related Compounds

N-[1-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide
CID 123414616
3-[2-(icosa-5,8,11,14,17-pentaenoylamino)propanoyloxy]-2-(pyridine-3-carbonylamino)butanoic acid
CID 123806616
N-[4-(icosa-5,8,11,14,17-pentaenoylamino)butyl]pyridine-3-carboxamide
CID 123426220
N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]pyridine-3-carboxamide
CID 160893931
[(2R)-3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]-3-methyl-2-(pyridine-3-carbonylamino)butyl]carbamic acid
CID 130405441
N-[(2S)-1-(4-icosa-5,8,11,14,17-pentaenoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide
CID 123267962
methyl (2S)-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-(pyridine-3-carbonylamino)hexanoate
CID 58173194
(2R,3S)-3-hydroxy-2-(pyridine-3-carbonylamino)butanoic acid
CID 843815
3-methyl-2-(pyridine-3-carbonylamino)butanoic acid;hydrochloride
CID 52993255
[(2R)-3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]-3-methyl-2-[(pyridine-3-carbonylamino)methyl]butyl]carbamic acid
CID 130405436
N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-methylamino]ethyl]pyridine-3-carboxamide
CID 72550726
N-[2-[2-[[(Z)-hept-4-enoyl]amino]ethyldisulfanyl]-2-methylpropyl]pyridine-3-carboxamide
CID 121369786

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxypropan-2-yl)-6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-(pyridine-3-carbonylamino)hexanoic acid?
The IUPAC name of 3-(1,1-dihydroxypropan-2-yl)-6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-(pyridine-3-carbonylamino)hexanoic acid (CID 70306246) is 3-(1,1-dihydroxypropan-2-yl)-6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-(pyridine-3-carbonylamino)hexanoic acid.
What is the SMILES notation for 3-(1,1-dihydroxypropan-2-yl)-6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-(pyridine-3-carbonylamino)hexanoic acid?
The canonical SMILES for 3-(1,1-dihydroxypropan-2-yl)-6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-(pyridine-3-carbonylamino)hexanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCC(C(NC(=O)c1cccnc1)C(=O)O)C(C)C(O)O.
What is the InChIKey of 3-(1,1-dihydroxypropan-2-yl)-6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-(pyridine-3-carbonylamino)hexanoic acid?
The InChIKey is HPHBLTGHYFFBEM-JDPCYWKWSA-N. The full InChI is InChI=1S/C37H53N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-33(41)39-28-23-25-32(30(2)36(43)44)34(37(45)46)40-35(42)31-24-22-27-38-29-31/h4-5,7-8,10-11,13-14,16-17,19-20,22,24,27,29-30,32,34,36,43-44H,3,6,9,12,15,18,21,23,25-26,28H2,1-2H3,(H,39,41)(H,40,42)(H,45,46)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-.
What are the key properties of 3-(1,1-dihydroxypropan-2-yl)-6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-(pyridine-3-carbonylamino)hexanoic acid?
3-(1,1-dihydroxypropan-2-yl)-6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-(pyridine-3-carbonylamino)hexanoic acid has a molecular weight of 635.85 g/mol, XLogP of 6.20, 24 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dihydroxypropan-2-yl)-6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-(pyridine-3-carbonylamino)hexanoic acid is sourced from PubChem (CID 70306246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).