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

C28H34N4O6 — CID 139375085

IUPACmethyl 2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIInChI=1S/C28H34N4O6/c1-18(2)17-32-22(26-23(36-3)12-9-13-24(26)37-4)15-21(31-32)28(35)30-20(14-19-10-7-6-8-11-19)27(34)29-16-25(33)38-5/h6-13,15,18,20H,14,16-17H2,1-5H3,(H,29,34)(H,30,35)
InChIKeyRFQMSZODBIHCNC-UHFFFAOYSA-N
MW522.60 g/mol
LogP2.85
Rot. Bonds12

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

methyl 2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoyl]amino]acetate (PubChem CID 139375085) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoyl]amino]acetate
PubChem CID139375085
Molecular FormulaC28H34N4O6
Molecular Weight522.60 g/mol
Exact Mass522.25
IUPAC Namemethyl 2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIInChI=1S/C28H34N4O6/c1-18(2)17-32-22(26-23(36-3)12-9-13-24(26)37-4)15-21(31-32)28(35)30-20(14-19-10-7-6-8-11-19)27(34)29-16-25(33)38-5/h6-13,15,18,20H,14,16-17H2,1-5H3,(H,29,34)(H,30,35)
InChIKeyRFQMSZODBIHCNC-UHFFFAOYSA-N
XLogP2.85
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethane;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]acetate
CID 144973879
methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoyl]amino]acetate;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-3-phenylpropanoyl]amino]acetate;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoyl]amino]acetate
CID 161200183
5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 118569011
methyl 2-[[(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]acetyl]amino]acetate
CID 118568796
5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 118568864
(3R)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 129226749
methyl 3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate
CID 146176167
5-(2,6-dimethoxyphenyl)-N-[1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide;ethane
CID 144973915
2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid
CID 118568744
N-[3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 139393490
methyl 2-[[(3S)-6-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]hexanoyl]amino]acetate
CID 118568754
methyl (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoate
CID 118568645

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoyl]amino]acetate (CID 139375085) is methyl 2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoyl]amino]acetate is COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1.
What is the InChIKey of methyl 2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoyl]amino]acetate?
The InChIKey is RFQMSZODBIHCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-18(2)17-32-22(26-23(36-3)12-9-13-24(26)37-4)15-21(31-32)28(35)30-20(14-19-10-7-6-8-11-19)27(34)29-16-25(33)38-5/h6-13,15,18,20H,14,16-17H2,1-5H3,(H,29,34)(H,30,35).
What are the key properties of methyl 2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoyl]amino]acetate?
methyl 2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoyl]amino]acetate has a molecular weight of 522.60 g/mol, XLogP of 2.85, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoyl]amino]acetate is sourced from PubChem (CID 139375085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).