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

C30H44N4O6 — CID 146176362

IUPACmethyl 2-[[3-[[1-cyclooctyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)CC(CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(C2CCCCCCC2)n1
InChIInChI=1S/C30H44N4O6/c1-20(2)16-21(17-27(35)31-19-28(36)40-5)32-30(37)23-18-24(29-25(38-3)14-11-15-26(29)39-4)34(33-23)22-12-9-7-6-8-10-13-22/h11,14-15,18,20-22H,6-10,12-13,16-17,19H2,1-5H3,(H,31,35)(H,32,37)
InChIKeyCPHMSNWMGDQVKI-UHFFFAOYSA-N
MW556.70 g/mol
LogP4.68
Rot. Bonds12

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

methyl 2-[[3-[[1-cyclooctyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate (PubChem CID 146176362) has the molecular formula C30H44N4O6 and a molecular weight of 556.70 g/mol. Its IUPAC name is methyl 2-[[3-[[1-cyclooctyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[[1-cyclooctyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate
PubChem CID146176362
Molecular FormulaC30H44N4O6
Molecular Weight556.70 g/mol
Exact Mass556.33
IUPAC Namemethyl 2-[[3-[[1-cyclooctyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)CC(CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(C2CCCCCCC2)n1
InChIInChI=1S/C30H44N4O6/c1-20(2)16-21(17-27(35)31-19-28(36)40-5)32-30(37)23-18-24(29-25(38-3)14-11-15-26(29)39-4)34(33-23)22-12-9-7-6-8-10-13-22/h11,14-15,18,20-22H,6-10,12-13,16-17,19H2,1-5H3,(H,31,35)(H,32,37)
InChIKeyCPHMSNWMGDQVKI-UHFFFAOYSA-N
XLogP4.68
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[3-[[1-cyclooctyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[1-cyclooctyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[[1-cyclooctyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate (CID 146176362) is methyl 2-[[3-[[1-cyclooctyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[[1-cyclooctyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[[1-cyclooctyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate is COC(=O)CNC(=O)CC(CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(C2CCCCCCC2)n1.
What is the InChIKey of methyl 2-[[3-[[1-cyclooctyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate?
The InChIKey is CPHMSNWMGDQVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O6/c1-20(2)16-21(17-27(35)31-19-28(36)40-5)32-30(37)23-18-24(29-25(38-3)14-11-15-26(29)39-4)34(33-23)22-12-9-7-6-8-10-13-22/h11,14-15,18,20-22H,6-10,12-13,16-17,19H2,1-5H3,(H,31,35)(H,32,37).
What are the key properties of methyl 2-[[3-[[1-cyclooctyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate?
methyl 2-[[3-[[1-cyclooctyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate has a molecular weight of 556.70 g/mol, XLogP of 4.68, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[1-cyclooctyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate is sourced from PubChem (CID 146176362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).