methyl (2S)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate

C32H38F2N4O7 — CID 171078847

IUPACmethyl (2S)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cc1cccc(C(C)(CCC(F)(F)COc2ccn(C(C)=O)n2)C(=O)NN(C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C32H38F2N4O7/c1-22(28(40)43-5)18-25-12-9-13-26(19-25)31(3,15-16-32(33,34)21-45-27-14-17-38(35-27)23(2)39)29(41)36-37(4)30(42)44-20-24-10-7-6-8-11-24/h6-14,17,19,22H,15-16,18,20-21H2,1-5H3,(H,36,41)/t22-,31?/m0/s1
InChIKeyZAUSUJYNYFKISO-DEUJGTPJSA-N
MW628.67 g/mol
LogP4.95
Rot. Bonds13

About methyl (2S)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate

methyl (2S)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate (PubChem CID 171078847) has the molecular formula C32H38F2N4O7 and a molecular weight of 628.67 g/mol. Its IUPAC name is methyl (2S)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate
PubChem CID171078847
Molecular FormulaC32H38F2N4O7
Molecular Weight628.67 g/mol
Exact Mass628.27
IUPAC Namemethyl (2S)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cc1cccc(C(C)(CCC(F)(F)COc2ccn(C(C)=O)n2)C(=O)NN(C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C32H38F2N4O7/c1-22(28(40)43-5)18-25-12-9-13-26(19-25)31(3,15-16-32(33,34)21-45-27-14-17-38(35-27)23(2)39)29(41)36-37(4)30(42)44-20-24-10-7-6-8-11-24/h6-14,17,19,22H,15-16,18,20-21H2,1-5H3,(H,36,41)/t22-,31?/m0/s1
InChIKeyZAUSUJYNYFKISO-DEUJGTPJSA-N
XLogP4.95
TPSA129.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.67
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate (CID 171078847) is methyl (2S)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate is COC(=O)[C@@H](C)Cc1cccc(C(C)(CCC(F)(F)COc2ccn(C(C)=O)n2)C(=O)NN(C)C(=O)OCc2ccccc2)c1.
What is the InChIKey of methyl (2S)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate?
The InChIKey is ZAUSUJYNYFKISO-DEUJGTPJSA-N. The full InChI is InChI=1S/C32H38F2N4O7/c1-22(28(40)43-5)18-25-12-9-13-26(19-25)31(3,15-16-32(33,34)21-45-27-14-17-38(35-27)23(2)39)29(41)36-37(4)30(42)44-20-24-10-7-6-8-11-24/h6-14,17,19,22H,15-16,18,20-21H2,1-5H3,(H,36,41)/t22-,31?/m0/s1.
What are the key properties of methyl (2S)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate?
methyl (2S)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate has a molecular weight of 628.67 g/mol, XLogP of 4.95, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methyl-2-phenylmethoxycarbonylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 171078847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).