methyl (2R)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate

C29H40F2N4O7 — CID 171079117

IUPACmethyl (2R)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-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)OC(C)(C)C)c1
InChIInChI=1S/C29H40F2N4O7/c1-19(24(37)40-8)16-21-10-9-11-22(17-21)28(6,25(38)33-34(7)26(39)42-27(3,4)5)13-14-29(30,31)18-41-23-12-15-35(32-23)20(2)36/h9-12,15,17,19H,13-14,16,18H2,1-8H3,(H,33,38)/t19-,28?/m1/s1
InChIKeyNXRQXIYQIDHENL-OJQMSQGESA-N
MW594.66 g/mol
LogP4.55
Rot. Bonds11

About methyl (2R)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate

methyl (2R)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate (PubChem CID 171079117) has the molecular formula C29H40F2N4O7 and a molecular weight of 594.66 g/mol. Its IUPAC name is methyl (2R)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate
PubChem CID171079117
Molecular FormulaC29H40F2N4O7
Molecular Weight594.66 g/mol
Exact Mass594.29
IUPAC Namemethyl (2R)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-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)OC(C)(C)C)c1
InChIInChI=1S/C29H40F2N4O7/c1-19(24(37)40-8)16-21-10-9-11-22(17-21)28(6,25(38)33-34(7)26(39)42-27(3,4)5)13-14-29(30,31)18-41-23-12-15-35(32-23)20(2)36/h9-12,15,17,19H,13-14,16,18H2,1-8H3,(H,33,38)/t19-,28?/m1/s1
InChIKeyNXRQXIYQIDHENL-OJQMSQGESA-N
XLogP4.55
TPSA129.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.66
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2R)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate?
The IUPAC name of methyl (2R)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate (CID 171079117) is methyl (2R)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl (2R)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-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)OC(C)(C)C)c1.
What is the InChIKey of methyl (2R)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate?
The InChIKey is NXRQXIYQIDHENL-OJQMSQGESA-N. The full InChI is InChI=1S/C29H40F2N4O7/c1-19(24(37)40-8)16-21-10-9-11-22(17-21)28(6,25(38)33-34(7)26(39)42-27(3,4)5)13-14-29(30,31)18-41-23-12-15-35(32-23)20(2)36/h9-12,15,17,19H,13-14,16,18H2,1-8H3,(H,33,38)/t19-,28?/m1/s1.
What are the key properties of methyl (2R)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate?
methyl (2R)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate has a molecular weight of 594.66 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 171079117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).