ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoate

C24H38FNO5S — CID 58654667

IUPACethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoate
SMILESCCOC(=O)CCCCCC[C@H]1[C@@H](O)CC(NO)[C@@H]1CC[C@@H](O)CSc1ccc(F)cc1
InChIInChI=1S/C24H38FNO5S/c1-2-31-24(29)8-6-4-3-5-7-21-20(22(26-30)15-23(21)28)14-11-18(27)16-32-19-12-9-17(25)10-13-19/h9-10,12-13,18,20-23,26-28,30H,2-8,11,14-16H2,1H3/t18-,20-,21-,22?,23+/m1/s1
InChIKeyMHPVFGCWPARAMH-IWSFFNPRSA-N
MW471.64 g/mol
LogP4.31
Rot. Bonds15

About ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoate

ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoate (PubChem CID 58654667) has the molecular formula C24H38FNO5S and a molecular weight of 471.64 g/mol. Its IUPAC name is ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoate
PubChem CID58654667
Molecular FormulaC24H38FNO5S
Molecular Weight471.64 g/mol
Exact Mass471.25
IUPAC Nameethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoate
SMILESCCOC(=O)CCCCCC[C@H]1[C@@H](O)CC(NO)[C@@H]1CC[C@@H](O)CSc1ccc(F)cc1
InChIInChI=1S/C24H38FNO5S/c1-2-31-24(29)8-6-4-3-5-7-21-20(22(26-30)15-23(21)28)14-11-18(27)16-32-19-12-9-17(25)10-13-19/h9-10,12-13,18,20-23,26-28,30H,2-8,11,14-16H2,1H3/t18-,20-,21-,22?,23+/m1/s1
InChIKeyMHPVFGCWPARAMH-IWSFFNPRSA-N
XLogP4.31
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoate?
The IUPAC name of ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoate (CID 58654667) is ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoate.
What is the SMILES notation for ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoate?
The canonical SMILES for ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoate is CCOC(=O)CCCCCC[C@H]1[C@@H](O)CC(NO)[C@@H]1CC[C@@H](O)CSc1ccc(F)cc1.
What is the InChIKey of ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoate?
The InChIKey is MHPVFGCWPARAMH-IWSFFNPRSA-N. The full InChI is InChI=1S/C24H38FNO5S/c1-2-31-24(29)8-6-4-3-5-7-21-20(22(26-30)15-23(21)28)14-11-18(27)16-32-19-12-9-17(25)10-13-19/h9-10,12-13,18,20-23,26-28,30H,2-8,11,14-16H2,1H3/t18-,20-,21-,22?,23+/m1/s1.
What are the key properties of ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoate?
ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoate has a molecular weight of 471.64 g/mol, XLogP of 4.31, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoate is sourced from PubChem (CID 58654667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).