2-[4-(2-carboxypropan-2-yl)-2-(dimethylcarbamoyl)-5-ethoxycarbonyl-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]pyrrol-3-yl]-2-methylpropanoic acid

C31H44N2O11 — CID 118872161

IUPAC2-[4-(2-carboxypropan-2-yl)-2-(dimethylcarbamoyl)-5-ethoxycarbonyl-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]pyrrol-3-yl]-2-methylpropanoic acid
SMILESCCOC(=O)c1c(C(C)(C)C(=O)O)c(C(C)(C)C(=O)O)c(C(=O)N(C)C)n1-c1ccc(OCCOCCOCCOC)cc1
InChIInChI=1S/C31H44N2O11/c1-9-43-27(35)25-23(31(4,5)29(38)39)22(30(2,3)28(36)37)24(26(34)32(6)7)33(25)20-10-12-21(13-11-20)44-19-18-42-17-16-41-15-14-40-8/h10-13H,9,14-19H2,1-8H3,(H,36,37)(H,38,39)
InChIKeyPUOJGKPDOMVYDA-UHFFFAOYSA-N
MW620.70 g/mol
LogP3.14
Rot. Bonds18

About 2-[4-(2-carboxypropan-2-yl)-2-(dimethylcarbamoyl)-5-ethoxycarbonyl-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]pyrrol-3-yl]-2-methylpropanoic acid

2-[4-(2-carboxypropan-2-yl)-2-(dimethylcarbamoyl)-5-ethoxycarbonyl-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]pyrrol-3-yl]-2-methylpropanoic acid (PubChem CID 118872161) has the molecular formula C31H44N2O11 and a molecular weight of 620.70 g/mol. Its IUPAC name is 2-[4-(2-carboxypropan-2-yl)-2-(dimethylcarbamoyl)-5-ethoxycarbonyl-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]pyrrol-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(2-carboxypropan-2-yl)-2-(dimethylcarbamoyl)-5-ethoxycarbonyl-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]pyrrol-3-yl]-2-methylpropanoic acid
PubChem CID118872161
Molecular FormulaC31H44N2O11
Molecular Weight620.70 g/mol
Exact Mass620.29
IUPAC Name2-[4-(2-carboxypropan-2-yl)-2-(dimethylcarbamoyl)-5-ethoxycarbonyl-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]pyrrol-3-yl]-2-methylpropanoic acid
SMILESCCOC(=O)c1c(C(C)(C)C(=O)O)c(C(C)(C)C(=O)O)c(C(=O)N(C)C)n1-c1ccc(OCCOCCOCCOC)cc1
InChIInChI=1S/C31H44N2O11/c1-9-43-27(35)25-23(31(4,5)29(38)39)22(30(2,3)28(36)37)24(26(34)32(6)7)33(25)20-10-12-21(13-11-20)44-19-18-42-17-16-41-15-14-40-8/h10-13H,9,14-19H2,1-8H3,(H,36,37)(H,38,39)
InChIKeyPUOJGKPDOMVYDA-UHFFFAOYSA-N
XLogP3.14
TPSA163.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.70
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-(2-carboxypropan-2-yl)-2-(dimethylcarbamoyl)-5-ethoxycarbonyl-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]pyrrol-3-yl]-2-methylpropanoic acid with MolForge

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Related Compounds

ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 71576576
ethyl 4-[3-(2-methoxyethoxy)propoxy]benzoate
CID 103408920
ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-iodophenyl)pyrrole-2-carboxylate
CID 71599633
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
ethyl 3,4-bis[[4-(dimethoxyphosphoryloxymethyl)benzoyl]oxy]-5-(dimethylcarbamoyl)-1-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 121326922
ethyl 5-(diethylcarbamoyl)-3,4-dihydroxy-1-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 71599545
4-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]benzoic acid
CID 103175922
[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methylcarbamic acid
CID 170306694
ethyl 4-(2-octoxyethoxy)benzoate
CID 10064743
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[1,2,2-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzene
CID 102529965
ethyl 2-[[4-(2-ethoxyethoxy)benzoyl]-methylamino]acetate
CID 54785152
N-(3-amino-2,2-dimethylpropyl)-4-(2-methoxyethoxy)-N-methylbenzamide
CID 119654669

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-carboxypropan-2-yl)-2-(dimethylcarbamoyl)-5-ethoxycarbonyl-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]pyrrol-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(2-carboxypropan-2-yl)-2-(dimethylcarbamoyl)-5-ethoxycarbonyl-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]pyrrol-3-yl]-2-methylpropanoic acid (CID 118872161) is 2-[4-(2-carboxypropan-2-yl)-2-(dimethylcarbamoyl)-5-ethoxycarbonyl-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]pyrrol-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(2-carboxypropan-2-yl)-2-(dimethylcarbamoyl)-5-ethoxycarbonyl-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]pyrrol-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(2-carboxypropan-2-yl)-2-(dimethylcarbamoyl)-5-ethoxycarbonyl-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]pyrrol-3-yl]-2-methylpropanoic acid is CCOC(=O)c1c(C(C)(C)C(=O)O)c(C(C)(C)C(=O)O)c(C(=O)N(C)C)n1-c1ccc(OCCOCCOCCOC)cc1.
What is the InChIKey of 2-[4-(2-carboxypropan-2-yl)-2-(dimethylcarbamoyl)-5-ethoxycarbonyl-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]pyrrol-3-yl]-2-methylpropanoic acid?
The InChIKey is PUOJGKPDOMVYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O11/c1-9-43-27(35)25-23(31(4,5)29(38)39)22(30(2,3)28(36)37)24(26(34)32(6)7)33(25)20-10-12-21(13-11-20)44-19-18-42-17-16-41-15-14-40-8/h10-13H,9,14-19H2,1-8H3,(H,36,37)(H,38,39).
What are the key properties of 2-[4-(2-carboxypropan-2-yl)-2-(dimethylcarbamoyl)-5-ethoxycarbonyl-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]pyrrol-3-yl]-2-methylpropanoic acid?
2-[4-(2-carboxypropan-2-yl)-2-(dimethylcarbamoyl)-5-ethoxycarbonyl-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]pyrrol-3-yl]-2-methylpropanoic acid has a molecular weight of 620.70 g/mol, XLogP of 3.14, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-carboxypropan-2-yl)-2-(dimethylcarbamoyl)-5-ethoxycarbonyl-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]pyrrol-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 118872161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).