7-[(1R,2R,5S)-2-[(3R)-5-(3,5-difluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(methoxyamino)cyclopentyl]heptanoic acid

C24H37F2NO5 — CID 58654659

IUPAC7-[(1R,2R,5S)-2-[(3R)-5-(3,5-difluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(methoxyamino)cyclopentyl]heptanoic acid
SMILESCONC1C[C@H](O)[C@H](CCCCCCC(=O)O)[C@H]1CC[C@@H](O)CCc1cc(F)cc(F)c1
InChIInChI=1S/C24H37F2NO5/c1-32-27-22-15-23(29)21(6-4-2-3-5-7-24(30)31)20(22)11-10-19(28)9-8-16-12-17(25)14-18(26)13-16/h12-14,19-23,27-29H,2-11,15H2,1H3,(H,30,31)/t19-,20+,21+,22?,23-/m0/s1
InChIKeyDHWYEERYRDVJTH-QLYHNFIXSA-N
MW457.56 g/mol
LogP3.98
Rot. Bonds15

About 7-[(1R,2R,5S)-2-[(3R)-5-(3,5-difluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(methoxyamino)cyclopentyl]heptanoic acid

7-[(1R,2R,5S)-2-[(3R)-5-(3,5-difluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(methoxyamino)cyclopentyl]heptanoic acid (PubChem CID 58654659) has the molecular formula C24H37F2NO5 and a molecular weight of 457.56 g/mol. Its IUPAC name is 7-[(1R,2R,5S)-2-[(3R)-5-(3,5-difluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(methoxyamino)cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,5S)-2-[(3R)-5-(3,5-difluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(methoxyamino)cyclopentyl]heptanoic acid
PubChem CID58654659
Molecular FormulaC24H37F2NO5
Molecular Weight457.56 g/mol
Exact Mass457.26
IUPAC Name7-[(1R,2R,5S)-2-[(3R)-5-(3,5-difluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(methoxyamino)cyclopentyl]heptanoic acid
SMILESCONC1C[C@H](O)[C@H](CCCCCCC(=O)O)[C@H]1CC[C@@H](O)CCc1cc(F)cc(F)c1
InChIInChI=1S/C24H37F2NO5/c1-32-27-22-15-23(29)21(6-4-2-3-5-7-24(30)31)20(22)11-10-19(28)9-8-16-12-17(25)14-18(26)13-16/h12-14,19-23,27-29H,2-11,15H2,1H3,(H,30,31)/t19-,20+,21+,22?,23-/m0/s1
InChIKeyDHWYEERYRDVJTH-QLYHNFIXSA-N
XLogP3.98
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,5S)-2-[(3R)-5-(3,5-difluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(methoxyamino)cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,5S)-2-[(3R)-5-(3,5-difluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(methoxyamino)cyclopentyl]heptanoic acid (CID 58654659) is 7-[(1R,2R,5S)-2-[(3R)-5-(3,5-difluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(methoxyamino)cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,5S)-2-[(3R)-5-(3,5-difluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(methoxyamino)cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,5S)-2-[(3R)-5-(3,5-difluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(methoxyamino)cyclopentyl]heptanoic acid is CONC1C[C@H](O)[C@H](CCCCCCC(=O)O)[C@H]1CC[C@@H](O)CCc1cc(F)cc(F)c1.
What is the InChIKey of 7-[(1R,2R,5S)-2-[(3R)-5-(3,5-difluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(methoxyamino)cyclopentyl]heptanoic acid?
The InChIKey is DHWYEERYRDVJTH-QLYHNFIXSA-N. The full InChI is InChI=1S/C24H37F2NO5/c1-32-27-22-15-23(29)21(6-4-2-3-5-7-24(30)31)20(22)11-10-19(28)9-8-16-12-17(25)14-18(26)13-16/h12-14,19-23,27-29H,2-11,15H2,1H3,(H,30,31)/t19-,20+,21+,22?,23-/m0/s1.
What are the key properties of 7-[(1R,2R,5S)-2-[(3R)-5-(3,5-difluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(methoxyamino)cyclopentyl]heptanoic acid?
7-[(1R,2R,5S)-2-[(3R)-5-(3,5-difluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(methoxyamino)cyclopentyl]heptanoic acid has a molecular weight of 457.56 g/mol, XLogP of 3.98, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,5S)-2-[(3R)-5-(3,5-difluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(methoxyamino)cyclopentyl]heptanoic acid is sourced from PubChem (CID 58654659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).