4-[3-[[(1S,2R)-2-acetamidocyclopentyl]oxymethyl]-4-(3,5-dimethylphenyl)anilino]oxane-4-carboxylic acid

C28H36N2O5 — CID 170280557

IUPAC4-[3-[[(1S,2R)-2-acetamidocyclopentyl]oxymethyl]-4-(3,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
SMILESCC(=O)N[C@@H]1CCC[C@@H]1OCc1cc(NC2(C(=O)O)CCOCC2)ccc1-c1cc(C)cc(C)c1
InChIInChI=1S/C28H36N2O5/c1-18-13-19(2)15-21(14-18)24-8-7-23(30-28(27(32)33)9-11-34-12-10-28)16-22(24)17-35-26-6-4-5-25(26)29-20(3)31/h7-8,13-16,25-26,30H,4-6,9-12,17H2,1-3H3,(H,29,31)(H,32,33)/t25-,26+/m1/s1
InChIKeyMCOPUXMFCOIFCQ-FTJBHMTQSA-N
MW480.61 g/mol
LogP4.59
Rot. Bonds8

About 4-[3-[[(1S,2R)-2-acetamidocyclopentyl]oxymethyl]-4-(3,5-dimethylphenyl)anilino]oxane-4-carboxylic acid

4-[3-[[(1S,2R)-2-acetamidocyclopentyl]oxymethyl]-4-(3,5-dimethylphenyl)anilino]oxane-4-carboxylic acid (PubChem CID 170280557) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 4-[3-[[(1S,2R)-2-acetamidocyclopentyl]oxymethyl]-4-(3,5-dimethylphenyl)anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-[[(1S,2R)-2-acetamidocyclopentyl]oxymethyl]-4-(3,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
PubChem CID170280557
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name4-[3-[[(1S,2R)-2-acetamidocyclopentyl]oxymethyl]-4-(3,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
SMILESCC(=O)N[C@@H]1CCC[C@@H]1OCc1cc(NC2(C(=O)O)CCOCC2)ccc1-c1cc(C)cc(C)c1
InChIInChI=1S/C28H36N2O5/c1-18-13-19(2)15-21(14-18)24-8-7-23(30-28(27(32)33)9-11-34-12-10-28)16-22(24)17-35-26-6-4-5-25(26)29-20(3)31/h7-8,13-16,25-26,30H,4-6,9-12,17H2,1-3H3,(H,29,31)(H,32,33)/t25-,26+/m1/s1
InChIKeyMCOPUXMFCOIFCQ-FTJBHMTQSA-N
XLogP4.59
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(1S,2R)-2-acetamidocyclopentyl]oxymethyl]-4-(3,5-dimethylphenyl)anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-[[(1S,2R)-2-acetamidocyclopentyl]oxymethyl]-4-(3,5-dimethylphenyl)anilino]oxane-4-carboxylic acid (CID 170280557) is 4-[3-[[(1S,2R)-2-acetamidocyclopentyl]oxymethyl]-4-(3,5-dimethylphenyl)anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-[[(1S,2R)-2-acetamidocyclopentyl]oxymethyl]-4-(3,5-dimethylphenyl)anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-[[(1S,2R)-2-acetamidocyclopentyl]oxymethyl]-4-(3,5-dimethylphenyl)anilino]oxane-4-carboxylic acid is CC(=O)N[C@@H]1CCC[C@@H]1OCc1cc(NC2(C(=O)O)CCOCC2)ccc1-c1cc(C)cc(C)c1.
What is the InChIKey of 4-[3-[[(1S,2R)-2-acetamidocyclopentyl]oxymethyl]-4-(3,5-dimethylphenyl)anilino]oxane-4-carboxylic acid?
The InChIKey is MCOPUXMFCOIFCQ-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-18-13-19(2)15-21(14-18)24-8-7-23(30-28(27(32)33)9-11-34-12-10-28)16-22(24)17-35-26-6-4-5-25(26)29-20(3)31/h7-8,13-16,25-26,30H,4-6,9-12,17H2,1-3H3,(H,29,31)(H,32,33)/t25-,26+/m1/s1.
What are the key properties of 4-[3-[[(1S,2R)-2-acetamidocyclopentyl]oxymethyl]-4-(3,5-dimethylphenyl)anilino]oxane-4-carboxylic acid?
4-[3-[[(1S,2R)-2-acetamidocyclopentyl]oxymethyl]-4-(3,5-dimethylphenyl)anilino]oxane-4-carboxylic acid has a molecular weight of 480.61 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(1S,2R)-2-acetamidocyclopentyl]oxymethyl]-4-(3,5-dimethylphenyl)anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 170280557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).