(5S,10E,12R,14Z)-N-(3-aminopropyl)-5,12-dihydroxyicosa-6,8,10,14-tetraenamide

C23H40N2O3 — CID 88680058

IUPAC(5S,10E,12R,14Z)-N-(3-aminopropyl)-5,12-dihydroxyicosa-6,8,10,14-tetraenamide
SMILESCCCCC/C=C\C[C@@H](O)/C=C/C=CC=C[C@@H](O)CCCC(=O)NCCCN
InChIInChI=1S/C23H40N2O3/c1-2-3-4-5-6-9-14-21(26)15-10-7-8-11-16-22(27)17-12-18-23(28)25-20-13-19-24/h6-11,15-16,21-22,26-27H,2-5,12-14,17-20,24H2,1H3,(H,25,28)/b8-7?,9-6-,15-10+,16-11?/t21-,22-/m1/s1
InChIKeyOIKPVPQZNCNDHN-KFGRFLCGSA-N
MW392.58 g/mol
LogP3.54
Rot. Bonds17

About (5S,10E,12R,14Z)-N-(3-aminopropyl)-5,12-dihydroxyicosa-6,8,10,14-tetraenamide

(5S,10E,12R,14Z)-N-(3-aminopropyl)-5,12-dihydroxyicosa-6,8,10,14-tetraenamide (PubChem CID 88680058) has the molecular formula C23H40N2O3 and a molecular weight of 392.58 g/mol. Its IUPAC name is (5S,10E,12R,14Z)-N-(3-aminopropyl)-5,12-dihydroxyicosa-6,8,10,14-tetraenamide.

Molecular Properties

Compound Name(5S,10E,12R,14Z)-N-(3-aminopropyl)-5,12-dihydroxyicosa-6,8,10,14-tetraenamide
PubChem CID88680058
Molecular FormulaC23H40N2O3
Molecular Weight392.58 g/mol
Exact Mass392.30
IUPAC Name(5S,10E,12R,14Z)-N-(3-aminopropyl)-5,12-dihydroxyicosa-6,8,10,14-tetraenamide
SMILESCCCCC/C=C\C[C@@H](O)/C=C/C=CC=C[C@@H](O)CCCC(=O)NCCCN
InChIInChI=1S/C23H40N2O3/c1-2-3-4-5-6-9-14-21(26)15-10-7-8-11-16-22(27)17-12-18-23(28)25-20-13-19-24/h6-11,15-16,21-22,26-27H,2-5,12-14,17-20,24H2,1H3,(H,25,28)/b8-7?,9-6-,15-10+,16-11?/t21-,22-/m1/s1
InChIKeyOIKPVPQZNCNDHN-KFGRFLCGSA-N
XLogP3.54
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N-methylsulfonylicosa-6,8,10,14-tetraenamide
CID 11742489
(5S,6E,8Z,10E,12R,14Z)-5,12-dihydroxy-N,N-dimethylicosa-6,8,10,14-tetraenamide
CID 35024613
(5S,12R)-N-[3-(5-fluoro-2,4-dinitroanilino)propyl]-5,12-dihydroxyicosa-6,8,10,14-tetraenamide
CID 54156801
(5Z,9E,11Z,13E)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid
CID 53480358
(8S,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid
CID 6610237
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
CID 157003996
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
CID 157003580
(Z)-N-(4-aminobutyl)pentadec-9-enamide
CID 171117158
(5Z,9Z,11Z,13E)-8,15-dihydroxyicosa-5,9,11,13-tetraenal
CID 146338237
(9Z,11E)-13-hydroxy-N-(2-hydroxyethyl)octadeca-9,11-dienamide
CID 100925297
(Z)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]octadec-9-enamide
CID 10819608
diethyl 2-[(1Z,3E,5E,9Z)-7-hydroxypentadeca-1,3,5,9-tetraenyl]propanedioate
CID 10926959

Frequently Asked Questions

What is the IUPAC name of (5S,10E,12R,14Z)-N-(3-aminopropyl)-5,12-dihydroxyicosa-6,8,10,14-tetraenamide?
The IUPAC name of (5S,10E,12R,14Z)-N-(3-aminopropyl)-5,12-dihydroxyicosa-6,8,10,14-tetraenamide (CID 88680058) is (5S,10E,12R,14Z)-N-(3-aminopropyl)-5,12-dihydroxyicosa-6,8,10,14-tetraenamide.
What is the SMILES notation for (5S,10E,12R,14Z)-N-(3-aminopropyl)-5,12-dihydroxyicosa-6,8,10,14-tetraenamide?
The canonical SMILES for (5S,10E,12R,14Z)-N-(3-aminopropyl)-5,12-dihydroxyicosa-6,8,10,14-tetraenamide is CCCCC/C=C\C[C@@H](O)/C=C/C=CC=C[C@@H](O)CCCC(=O)NCCCN.
What is the InChIKey of (5S,10E,12R,14Z)-N-(3-aminopropyl)-5,12-dihydroxyicosa-6,8,10,14-tetraenamide?
The InChIKey is OIKPVPQZNCNDHN-KFGRFLCGSA-N. The full InChI is InChI=1S/C23H40N2O3/c1-2-3-4-5-6-9-14-21(26)15-10-7-8-11-16-22(27)17-12-18-23(28)25-20-13-19-24/h6-11,15-16,21-22,26-27H,2-5,12-14,17-20,24H2,1H3,(H,25,28)/b8-7?,9-6-,15-10+,16-11?/t21-,22-/m1/s1.
What are the key properties of (5S,10E,12R,14Z)-N-(3-aminopropyl)-5,12-dihydroxyicosa-6,8,10,14-tetraenamide?
(5S,10E,12R,14Z)-N-(3-aminopropyl)-5,12-dihydroxyicosa-6,8,10,14-tetraenamide has a molecular weight of 392.58 g/mol, XLogP of 3.54, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10E,12R,14Z)-N-(3-aminopropyl)-5,12-dihydroxyicosa-6,8,10,14-tetraenamide is sourced from PubChem (CID 88680058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).