methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoate

C25H37N3O5 — CID 118568722

IUPACmethyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoate
SMILESCOC(=O)C[C@H](CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(C(C)C(C)C)n1
InChIInChI=1S/C25H37N3O5/c1-15(2)12-18(13-23(29)33-8)26-25(30)19-14-20(28(27-19)17(5)16(3)4)24-21(31-6)10-9-11-22(24)32-7/h9-11,14-18H,12-13H2,1-8H3,(H,26,30)/t17?,18-/m0/s1
InChIKeyNURUKIXNALJPML-ZVAWYAOSSA-N
MW459.59 g/mol
LogP4.49
Rot. Bonds11

About methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoate

methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoate (PubChem CID 118568722) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoate
PubChem CID118568722
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC Namemethyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoate
SMILESCOC(=O)C[C@H](CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(C(C)C(C)C)n1
InChIInChI=1S/C25H37N3O5/c1-15(2)12-18(13-23(29)33-8)26-25(30)19-14-20(28(27-19)17(5)16(3)4)24-21(31-6)10-9-11-22(24)32-7/h9-11,14-18H,12-13H2,1-8H3,(H,26,30)/t17?,18-/m0/s1
InChIKeyNURUKIXNALJPML-ZVAWYAOSSA-N
XLogP4.49
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoate?
The IUPAC name of methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoate (CID 118568722) is methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoate.
What is the SMILES notation for methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoate?
The canonical SMILES for methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoate is COC(=O)C[C@H](CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(C(C)C(C)C)n1.
What is the InChIKey of methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoate?
The InChIKey is NURUKIXNALJPML-ZVAWYAOSSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-15(2)12-18(13-23(29)33-8)26-25(30)19-14-20(28(27-19)17(5)16(3)4)24-21(31-6)10-9-11-22(24)32-7/h9-11,14-18H,12-13H2,1-8H3,(H,26,30)/t17?,18-/m0/s1.
What are the key properties of methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoate?
methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoate has a molecular weight of 459.59 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoate is sourced from PubChem (CID 118568722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).