methyl 2-[[3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate

C27H40N4O6 — CID 139375083

IUPACmethyl 2-[[3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)CC(CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIInChI=1S/C27H40N4O6/c1-17(2)12-19(13-24(32)30(5)16-25(33)37-8)28-27(34)20-14-21(31(29-20)15-18(3)4)26-22(35-6)10-9-11-23(26)36-7/h9-11,14,17-19H,12-13,15-16H2,1-8H3,(H,28,34)
InChIKeyJAGVHQRVWHDNPD-UHFFFAOYSA-N
MW516.64 g/mol
LogP3.39
Rot. Bonds13

About methyl 2-[[3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate

methyl 2-[[3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate (PubChem CID 139375083) has the molecular formula C27H40N4O6 and a molecular weight of 516.64 g/mol. Its IUPAC name is methyl 2-[[3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate
PubChem CID139375083
Molecular FormulaC27H40N4O6
Molecular Weight516.64 g/mol
Exact Mass516.29
IUPAC Namemethyl 2-[[3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)CC(CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIInChI=1S/C27H40N4O6/c1-17(2)12-19(13-24(32)30(5)16-25(33)37-8)28-27(34)20-14-21(31(29-20)15-18(3)4)26-22(35-6)10-9-11-23(26)36-7/h9-11,14,17-19H,12-13,15-16H2,1-8H3,(H,28,34)
InChIKeyJAGVHQRVWHDNPD-UHFFFAOYSA-N
XLogP3.39
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate (CID 139375083) is methyl 2-[[3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate is COC(=O)CN(C)C(=O)CC(CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1.
What is the InChIKey of methyl 2-[[3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate?
The InChIKey is JAGVHQRVWHDNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O6/c1-17(2)12-19(13-24(32)30(5)16-25(33)37-8)28-27(34)20-14-21(31(29-20)15-18(3)4)26-22(35-6)10-9-11-23(26)36-7/h9-11,14,17-19H,12-13,15-16H2,1-8H3,(H,28,34).
What are the key properties of methyl 2-[[3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate?
methyl 2-[[3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate has a molecular weight of 516.64 g/mol, XLogP of 3.39, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate is sourced from PubChem (CID 139375083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).