methyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate

C30H36F2N4O6 — CID 171079283

IUPACmethyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cc1cccc(C(C)(CCC(F)(F)COc2ccn[nH]2)C(=O)NN(C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C30H36F2N4O6/c1-21(26(37)40-4)17-23-11-8-12-24(18-23)29(2,14-15-30(31,32)20-42-25-13-16-33-34-25)27(38)35-36(3)28(39)41-19-22-9-6-5-7-10-22/h5-13,16,18,21H,14-15,17,19-20H2,1-4H3,(H,33,34)(H,35,38)/t21-,29?/m0/s1
InChIKeyOORJEVBYYFGIEA-TYKNXJODSA-N
MW586.64 g/mol
LogP4.81
Rot. Bonds13

About methyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate

methyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate (PubChem CID 171079283) has the molecular formula C30H36F2N4O6 and a molecular weight of 586.64 g/mol. Its IUPAC name is methyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate
PubChem CID171079283
Molecular FormulaC30H36F2N4O6
Molecular Weight586.64 g/mol
Exact Mass586.26
IUPAC Namemethyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cc1cccc(C(C)(CCC(F)(F)COc2ccn[nH]2)C(=O)NN(C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C30H36F2N4O6/c1-21(26(37)40-4)17-23-11-8-12-24(18-23)29(2,14-15-30(31,32)20-42-25-13-16-33-34-25)27(38)35-36(3)28(39)41-19-22-9-6-5-7-10-22/h5-13,16,18,21H,14-15,17,19-20H2,1-4H3,(H,33,34)(H,35,38)/t21-,29?/m0/s1
InChIKeyOORJEVBYYFGIEA-TYKNXJODSA-N
XLogP4.81
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate (CID 171079283) is methyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate is COC(=O)[C@@H](C)Cc1cccc(C(C)(CCC(F)(F)COc2ccn[nH]2)C(=O)NN(C)C(=O)OCc2ccccc2)c1.
What is the InChIKey of methyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate?
The InChIKey is OORJEVBYYFGIEA-TYKNXJODSA-N. The full InChI is InChI=1S/C30H36F2N4O6/c1-21(26(37)40-4)17-23-11-8-12-24(18-23)29(2,14-15-30(31,32)20-42-25-13-16-33-34-25)27(38)35-36(3)28(39)41-19-22-9-6-5-7-10-22/h5-13,16,18,21H,14-15,17,19-20H2,1-4H3,(H,33,34)(H,35,38)/t21-,29?/m0/s1.
What are the key properties of methyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate?
methyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate has a molecular weight of 586.64 g/mol, XLogP of 4.81, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[3-[5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 171079283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).