2-[[(1R,2R,3aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-[(2S)-2-fluorocyclopropyl]acetamide

C26H38FNO4 — CID 166119040

IUPAC2-[[(1R,2R,3aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-[(2S)-2-fluorocyclopropyl]acetamide
SMILESCCCCC[C@H](O)CC[C@@H]1C2Cc3cccc(OCC(=O)NC4C[C@@H]4F)c3C[C@H]2C[C@H]1O
InChIInChI=1S/C26H38FNO4/c1-2-3-4-7-18(29)9-10-19-20-11-16-6-5-8-25(21(16)12-17(20)13-24(19)30)32-15-26(31)28-23-14-22(23)27/h5-6,8,17-20,22-24,29-30H,2-4,7,9-15H2,1H3,(H,28,31)/t17-,18-,19+,20?,22-,23?,24+/m0/s1
InChIKeyAIPXLHOZZLRPKE-KXSVQHDKSA-N
MW447.59 g/mol
LogP3.73
Rot. Bonds11

About 2-[[(1R,2R,3aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-[(2S)-2-fluorocyclopropyl]acetamide

2-[[(1R,2R,3aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-[(2S)-2-fluorocyclopropyl]acetamide (PubChem CID 166119040) has the molecular formula C26H38FNO4 and a molecular weight of 447.59 g/mol. Its IUPAC name is 2-[[(1R,2R,3aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-[(2S)-2-fluorocyclopropyl]acetamide.

Molecular Properties

Compound Name2-[[(1R,2R,3aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-[(2S)-2-fluorocyclopropyl]acetamide
PubChem CID166119040
Molecular FormulaC26H38FNO4
Molecular Weight447.59 g/mol
Exact Mass447.28
IUPAC Name2-[[(1R,2R,3aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-[(2S)-2-fluorocyclopropyl]acetamide
SMILESCCCCC[C@H](O)CC[C@@H]1C2Cc3cccc(OCC(=O)NC4C[C@@H]4F)c3C[C@H]2C[C@H]1O
InChIInChI=1S/C26H38FNO4/c1-2-3-4-7-18(29)9-10-19-20-11-16-6-5-8-25(21(16)12-17(20)13-24(19)30)32-15-26(31)28-23-14-22(23)27/h5-6,8,17-20,22-24,29-30H,2-4,7,9-15H2,1H3,(H,28,31)/t17-,18-,19+,20?,22-,23?,24+/m0/s1
InChIKeyAIPXLHOZZLRPKE-KXSVQHDKSA-N
XLogP3.73
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(1R,2R,3aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-[(2S)-2-fluorocyclopropyl]acetamide with MolForge

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Related Compounds

2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(3-fluoropropyl)acetamide
CID 166119050
2-[[(1S,2S,3aR,9aR)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 156614132
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 118147615
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-nonan-5-ylacetamide
CID 118098337
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(cyclopropylmethyl)acetamide
CID 76683418
[(2S)-3-methylbutan-2-yl] 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 118147650
[3-methyl-1-(methylamino)-1-oxobutan-2-yl] 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 123594004
benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]propanoate
CID 134383838
benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate
CID 134571826
[2-(dimethylamino)-2-oxoethyl] 2-[[(1R)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 129035992
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-[[hydroxy(phenylmethoxy)amino]methyl]acetamide
CID 134571827
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-amino-2-methylbutan-1-ol
CID 144715512

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,3aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-[(2S)-2-fluorocyclopropyl]acetamide?
The IUPAC name of 2-[[(1R,2R,3aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-[(2S)-2-fluorocyclopropyl]acetamide (CID 166119040) is 2-[[(1R,2R,3aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-[(2S)-2-fluorocyclopropyl]acetamide.
What is the SMILES notation for 2-[[(1R,2R,3aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-[(2S)-2-fluorocyclopropyl]acetamide?
The canonical SMILES for 2-[[(1R,2R,3aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-[(2S)-2-fluorocyclopropyl]acetamide is CCCCC[C@H](O)CC[C@@H]1C2Cc3cccc(OCC(=O)NC4C[C@@H]4F)c3C[C@H]2C[C@H]1O.
What is the InChIKey of 2-[[(1R,2R,3aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-[(2S)-2-fluorocyclopropyl]acetamide?
The InChIKey is AIPXLHOZZLRPKE-KXSVQHDKSA-N. The full InChI is InChI=1S/C26H38FNO4/c1-2-3-4-7-18(29)9-10-19-20-11-16-6-5-8-25(21(16)12-17(20)13-24(19)30)32-15-26(31)28-23-14-22(23)27/h5-6,8,17-20,22-24,29-30H,2-4,7,9-15H2,1H3,(H,28,31)/t17-,18-,19+,20?,22-,23?,24+/m0/s1.
What are the key properties of 2-[[(1R,2R,3aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-[(2S)-2-fluorocyclopropyl]acetamide?
2-[[(1R,2R,3aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-[(2S)-2-fluorocyclopropyl]acetamide has a molecular weight of 447.59 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,3aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-[(2S)-2-fluorocyclopropyl]acetamide is sourced from PubChem (CID 166119040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).