[(5S)-5-amino-6-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-6-oxohexyl]azanium;(4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate

C34H59N4O8+ — CID 160642245

IUPAC[(5S)-5-amino-6-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-6-oxohexyl]azanium;(4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate
SMILESCC/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CCC(=O)[O-].N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O
InChIInChI=1S/C22H32O5.C12H26N4O3/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27;13-7-3-1-5-9(15)11(17)16-10(12(18)19)6-2-4-8-14/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27);9-10H,1-8,13-15H2,(H,16,17)(H,18,19)/p+1/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+;/t19-,20+,21-;9-,10-/m10/s1
InChIKeyRJIFHYZDWDLZBV-OTALSAOESA-O
MW651.87 g/mol
LogP-0.17
Rot. Bonds25

About [(5S)-5-amino-6-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-6-oxohexyl]azanium;(4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate

[(5S)-5-amino-6-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-6-oxohexyl]azanium;(4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate (PubChem CID 160642245) has the molecular formula C34H59N4O8+ and a molecular weight of 651.87 g/mol. Its IUPAC name is [(5S)-5-amino-6-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-6-oxohexyl]azanium;(4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate.

Molecular Properties

Compound Name[(5S)-5-amino-6-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-6-oxohexyl]azanium;(4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate
PubChem CID160642245
Molecular FormulaC34H59N4O8+
Molecular Weight651.87 g/mol
Exact Mass651.43
IUPAC Name[(5S)-5-amino-6-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-6-oxohexyl]azanium;(4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate
SMILESCC/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CCC(=O)[O-].N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O
InChIInChI=1S/C22H32O5.C12H26N4O3/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27;13-7-3-1-5-9(15)11(17)16-10(12(18)19)6-2-4-8-14/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27);9-10H,1-8,13-15H2,(H,16,17)(H,18,19)/p+1/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+;/t19-,20+,21-;9-,10-/m10/s1
InChIKeyRJIFHYZDWDLZBV-OTALSAOESA-O
XLogP-0.17
TPSA248.52 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.87
LogP ≤ 5-0.17
H-Bond Donors ≤ 58
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': 'polyene', 'substructure': 'N/A'}

Analyze [(5S)-5-amino-6-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-6-oxohexyl]azanium;(4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate with MolForge

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Related Compounds

magnesium;bis((2S)-2-amino-6-azaniumylhexanoate);(3Z,6R,7E,9Z,11E,13E,15R,16S,18Z)-docosa-3,7,9,11,13,18-hexaene-6,15,16-triol;(4Z,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid
CID 158130140
(4E,7R,8E,10E,12E,14E,17R,19E)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid
CID 101493286
(4E,7S,8E,10E,12E,14E,16R,17S,19E)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid
CID 90658951
(4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid
CID 11383310
magnesium;(2S)-2-azanidyl-6-azaniumylhexanoate;(2S)-6-azaniumyl-2-methanidylhexanoate;(4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate;(3Z,6S,7E,9Z,11E,13S,15Z,18Z)-docosa-3,7,9,11,15,18-hexaene-6,13-diol
CID 160591865
(17S)-16,17-dihydroxydocosa-4,7,10,12,14,19-hexaenoic acid
CID 123794420
(13R,14S)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid
CID 171317835
2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid
CID 121291203
(10R,17R)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid
CID 123907385
(7R,14S)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 123964857
(10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-11,13,15,19-tetraenoic acid
CID 135226178
(3Z,6S,7R,8E,10E,14E,16S,18Z)-tricosa-3,8,10,14,18-pentaene-6,7,16-triol
CID 155162574

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-amino-6-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-6-oxohexyl]azanium;(4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate?
The IUPAC name of [(5S)-5-amino-6-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-6-oxohexyl]azanium;(4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate (CID 160642245) is [(5S)-5-amino-6-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-6-oxohexyl]azanium;(4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate.
What is the SMILES notation for [(5S)-5-amino-6-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-6-oxohexyl]azanium;(4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate?
The canonical SMILES for [(5S)-5-amino-6-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-6-oxohexyl]azanium;(4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate is CC/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CCC(=O)[O-].N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O.
What is the InChIKey of [(5S)-5-amino-6-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-6-oxohexyl]azanium;(4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate?
The InChIKey is RJIFHYZDWDLZBV-OTALSAOESA-O. The full InChI is InChI=1S/C22H32O5.C12H26N4O3/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27;13-7-3-1-5-9(15)11(17)16-10(12(18)19)6-2-4-8-14/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27);9-10H,1-8,13-15H2,(H,16,17)(H,18,19)/p+1/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+;/t19-,20+,21-;9-,10-/m10/s1.
What are the key properties of [(5S)-5-amino-6-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-6-oxohexyl]azanium;(4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate?
[(5S)-5-amino-6-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-6-oxohexyl]azanium;(4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate has a molecular weight of 651.87 g/mol, XLogP of -0.17, 25 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-amino-6-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-6-oxohexyl]azanium;(4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate is sourced from PubChem (CID 160642245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).