7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(1,3,4-thiadiazol-2-yl)heptanamide

C22H37N3O4S — CID 54761904

IUPAC7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(1,3,4-thiadiazol-2-yl)heptanamide
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)Nc2nncs2)[C@@H](O)C[C@H]1O
InChIInChI=1S/C22H37N3O4S/c1-2-3-6-9-16(26)12-13-18-17(19(27)14-20(18)28)10-7-4-5-8-11-21(29)24-22-25-23-15-30-22/h12-13,15-20,26-28H,2-11,14H2,1H3,(H,24,25,29)/b13-12+/t16-,17+,18+,19-,20+/m0/s1
InChIKeyLYDZUFLSCDFMOJ-YYFRNVAQSA-N
MW439.62 g/mol
LogP3.67
Rot. Bonds14

About 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(1,3,4-thiadiazol-2-yl)heptanamide

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(1,3,4-thiadiazol-2-yl)heptanamide (PubChem CID 54761904) has the molecular formula C22H37N3O4S and a molecular weight of 439.62 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(1,3,4-thiadiazol-2-yl)heptanamide.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(1,3,4-thiadiazol-2-yl)heptanamide
PubChem CID54761904
Molecular FormulaC22H37N3O4S
Molecular Weight439.62 g/mol
Exact Mass439.25
IUPAC Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(1,3,4-thiadiazol-2-yl)heptanamide
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)Nc2nncs2)[C@@H](O)C[C@H]1O
InChIInChI=1S/C22H37N3O4S/c1-2-3-6-9-16(26)12-13-18-17(19(27)14-20(18)28)10-7-4-5-8-11-21(29)24-22-25-23-15-30-22/h12-13,15-20,26-28H,2-11,14H2,1H3,(H,24,25,29)/b13-12+/t16-,17+,18+,19-,20+/m0/s1
InChIKeyLYDZUFLSCDFMOJ-YYFRNVAQSA-N
XLogP3.67
TPSA115.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]cyclopentyl]heptanoic acid
CID 18650345
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 131706835
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 11164145
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 122176725
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)heptanamide
CID 54761722
[(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] nonadecanoate
CID 157004325
[(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate
CID 156963876
[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] 10-methyldodecanoate
CID 157005572
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-3-methoxyheptanoic acid
CID 91885952
2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]acetic acid
CID 15518059
8-[(1R,2R,3R,5S)-2-[(E)-3,4-dihydroxydec-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoctan-2-one
CID 70597333

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(1,3,4-thiadiazol-2-yl)heptanamide?
The IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(1,3,4-thiadiazol-2-yl)heptanamide (CID 54761904) is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(1,3,4-thiadiazol-2-yl)heptanamide.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(1,3,4-thiadiazol-2-yl)heptanamide?
The canonical SMILES for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(1,3,4-thiadiazol-2-yl)heptanamide is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)Nc2nncs2)[C@@H](O)C[C@H]1O.
What is the InChIKey of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(1,3,4-thiadiazol-2-yl)heptanamide?
The InChIKey is LYDZUFLSCDFMOJ-YYFRNVAQSA-N. The full InChI is InChI=1S/C22H37N3O4S/c1-2-3-6-9-16(26)12-13-18-17(19(27)14-20(18)28)10-7-4-5-8-11-21(29)24-22-25-23-15-30-22/h12-13,15-20,26-28H,2-11,14H2,1H3,(H,24,25,29)/b13-12+/t16-,17+,18+,19-,20+/m0/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(1,3,4-thiadiazol-2-yl)heptanamide?
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(1,3,4-thiadiazol-2-yl)heptanamide has a molecular weight of 439.62 g/mol, XLogP of 3.67, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(1,3,4-thiadiazol-2-yl)heptanamide is sourced from PubChem (CID 54761904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).