[2-[4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]-2-methylpropyl] hydrogen sulfate

C27H40FN3O10S — CID 58952012

IUPAC[2-[4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]-2-methylpropyl] hydrogen sulfate
SMILESCC(C)c1[nH]nc(OC2OC(CO)C(F)C(O)C2O)c1Cc1ccc(CCCC(=O)NC(C)(C)COS(=O)(=O)O)cc1
InChIInChI=1S/C27H40FN3O10S/c1-15(2)22-18(25(31-30-22)41-26-24(35)23(34)21(28)19(13-32)40-26)12-17-10-8-16(9-11-17)6-5-7-20(33)29-27(3,4)14-39-42(36,37)38/h8-11,15,19,21,23-24,26,32,34-35H,5-7,12-14H2,1-4H3,(H,29,33)(H,30,31)(H,36,37,38)
InChIKeyMWKMMPFRHVOKNL-UHFFFAOYSA-N
MW617.69 g/mol
LogP1.32
Rot. Bonds14

About [2-[4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]-2-methylpropyl] hydrogen sulfate

[2-[4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]-2-methylpropyl] hydrogen sulfate (PubChem CID 58952012) has the molecular formula C27H40FN3O10S and a molecular weight of 617.69 g/mol. Its IUPAC name is [2-[4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]-2-methylpropyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]-2-methylpropyl] hydrogen sulfate
PubChem CID58952012
Molecular FormulaC27H40FN3O10S
Molecular Weight617.69 g/mol
Exact Mass617.24
IUPAC Name[2-[4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]-2-methylpropyl] hydrogen sulfate
SMILESCC(C)c1[nH]nc(OC2OC(CO)C(F)C(O)C2O)c1Cc1ccc(CCCC(=O)NC(C)(C)COS(=O)(=O)O)cc1
InChIInChI=1S/C27H40FN3O10S/c1-15(2)22-18(25(31-30-22)41-26-24(35)23(34)21(28)19(13-32)40-26)12-17-10-8-16(9-11-17)6-5-7-20(33)29-27(3,4)14-39-42(36,37)38/h8-11,15,19,21,23-24,26,32,34-35H,5-7,12-14H2,1-4H3,(H,29,33)(H,30,31)(H,36,37,38)
InChIKeyMWKMMPFRHVOKNL-UHFFFAOYSA-N
XLogP1.32
TPSA200.53 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.69
LogP ≤ 51.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [2-[4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]-2-methylpropyl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]-2-methylpropyl] hydrogen sulfate?
The IUPAC name of [2-[4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]-2-methylpropyl] hydrogen sulfate (CID 58952012) is [2-[4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]-2-methylpropyl] hydrogen sulfate.
What is the SMILES notation for [2-[4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]-2-methylpropyl] hydrogen sulfate?
The canonical SMILES for [2-[4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]-2-methylpropyl] hydrogen sulfate is CC(C)c1[nH]nc(OC2OC(CO)C(F)C(O)C2O)c1Cc1ccc(CCCC(=O)NC(C)(C)COS(=O)(=O)O)cc1.
What is the InChIKey of [2-[4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]-2-methylpropyl] hydrogen sulfate?
The InChIKey is MWKMMPFRHVOKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FN3O10S/c1-15(2)22-18(25(31-30-22)41-26-24(35)23(34)21(28)19(13-32)40-26)12-17-10-8-16(9-11-17)6-5-7-20(33)29-27(3,4)14-39-42(36,37)38/h8-11,15,19,21,23-24,26,32,34-35H,5-7,12-14H2,1-4H3,(H,29,33)(H,30,31)(H,36,37,38).
What are the key properties of [2-[4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]-2-methylpropyl] hydrogen sulfate?
[2-[4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]-2-methylpropyl] hydrogen sulfate has a molecular weight of 617.69 g/mol, XLogP of 1.32, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]-2-methylpropyl] hydrogen sulfate is sourced from PubChem (CID 58952012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).