sodium 4-[5-ethyl-1-methyl-4-[3-[[4-(2-methylpropyl)phenyl]methylamino]benzoyl]pyrrol-2-yl]butanoate

C29H35N2NaO3 — CID 139750094

IUPACsodium 4-[5-ethyl-1-methyl-4-[3-[[4-(2-methylpropyl)phenyl]methylamino]benzoyl]pyrrol-2-yl]butanoate
SMILESCCc1c(C(=O)c2cccc(NCc3ccc(CC(C)C)cc3)c2)cc(CCCC(=O)[O-])n1C.[Na+]
InChIInChI=1S/C29H36N2O3.Na/c1-5-27-26(18-25(31(27)4)10-7-11-28(32)33)29(34)23-8-6-9-24(17-23)30-19-22-14-12-21(13-15-22)16-20(2)3;/h6,8-9,12-15,17-18,20,30H,5,7,10-11,16,19H2,1-4H3,(H,32,33);/q;+1/p-1
InChIKeyGQGUQHPTJLKPKN-UHFFFAOYSA-M
MW482.60 g/mol
LogP1.71
Rot. Bonds12

About sodium 4-[5-ethyl-1-methyl-4-[3-[[4-(2-methylpropyl)phenyl]methylamino]benzoyl]pyrrol-2-yl]butanoate

sodium 4-[5-ethyl-1-methyl-4-[3-[[4-(2-methylpropyl)phenyl]methylamino]benzoyl]pyrrol-2-yl]butanoate (PubChem CID 139750094) has the molecular formula C29H35N2NaO3 and a molecular weight of 482.60 g/mol. Its IUPAC name is sodium 4-[5-ethyl-1-methyl-4-[3-[[4-(2-methylpropyl)phenyl]methylamino]benzoyl]pyrrol-2-yl]butanoate.

Molecular Properties

Compound Namesodium 4-[5-ethyl-1-methyl-4-[3-[[4-(2-methylpropyl)phenyl]methylamino]benzoyl]pyrrol-2-yl]butanoate
PubChem CID139750094
Molecular FormulaC29H35N2NaO3
Molecular Weight482.60 g/mol
Exact Mass482.25
IUPAC Namesodium 4-[5-ethyl-1-methyl-4-[3-[[4-(2-methylpropyl)phenyl]methylamino]benzoyl]pyrrol-2-yl]butanoate
SMILESCCc1c(C(=O)c2cccc(NCc3ccc(CC(C)C)cc3)c2)cc(CCCC(=O)[O-])n1C.[Na+]
InChIInChI=1S/C29H36N2O3.Na/c1-5-27-26(18-25(31(27)4)10-7-11-28(32)33)29(34)23-8-6-9-24(17-23)30-19-22-14-12-21(13-15-22)16-20(2)3;/h6,8-9,12-15,17-18,20,30H,5,7,10-11,16,19H2,1-4H3,(H,32,33);/q;+1/p-1
InChIKeyGQGUQHPTJLKPKN-UHFFFAOYSA-M
XLogP1.71
TPSA74.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-ethyl-1-methyl-4-[3-[1-[4-(2-methylpropyl)phenyl]ethylamino]benzoyl]pyrrol-2-yl]butanoic acid
CID 139750306
4-[5-ethyl-1-methyl-4-[3-(6-methylheptylamino)benzoyl]pyrrol-2-yl]butanoic acid
CID 139750199
4-[4-[3-(2,2-diphenylethylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoic acid
CID 139750261
ethyl 4-[4-[3-(butylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate
CID 139750142
ethyl 4-[5-ethyl-1-methyl-4-[3-[[5-(4-methylphenyl)-2-[3-(4-methylphenyl)propyl]pentyl]amino]benzoyl]pyrrol-2-yl]butanoate
CID 139750340
benzyl 7-[3-[5-(4-ethoxy-4-oxobutyl)-2-ethyl-1-methylpyrrole-3-carbonyl]anilino]heptanoate
CID 139750268
ethyl 4-[5-ethyl-4-[3-(2-ethyloctylamino)benzoyl]-1-methylpyrrol-2-yl]butanoate
CID 139750145
4-[5-ethyl-1-methyl-4-[4-methyl-3-[[5-phenyl-2-(3-phenylpropyl)pentyl]amino]benzoyl]pyrrol-2-yl]butanoic acid
CID 139750163
sodium 4-[3-[3-(pentadecan-8-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750322
sodium 4-[3-[3-(1,7-diphenylheptan-4-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750081
N-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methylamino]benzamide
CID 110006542
ethyl 4-[1-[3-[(Z)-2-[4-(2-methylpropyl)phenyl]ethenyl]benzoyl]indolizin-3-yl]butanoate
CID 70278301

Frequently Asked Questions

What is the IUPAC name of sodium 4-[5-ethyl-1-methyl-4-[3-[[4-(2-methylpropyl)phenyl]methylamino]benzoyl]pyrrol-2-yl]butanoate?
The IUPAC name of sodium 4-[5-ethyl-1-methyl-4-[3-[[4-(2-methylpropyl)phenyl]methylamino]benzoyl]pyrrol-2-yl]butanoate (CID 139750094) is sodium 4-[5-ethyl-1-methyl-4-[3-[[4-(2-methylpropyl)phenyl]methylamino]benzoyl]pyrrol-2-yl]butanoate.
What is the SMILES notation for sodium 4-[5-ethyl-1-methyl-4-[3-[[4-(2-methylpropyl)phenyl]methylamino]benzoyl]pyrrol-2-yl]butanoate?
The canonical SMILES for sodium 4-[5-ethyl-1-methyl-4-[3-[[4-(2-methylpropyl)phenyl]methylamino]benzoyl]pyrrol-2-yl]butanoate is CCc1c(C(=O)c2cccc(NCc3ccc(CC(C)C)cc3)c2)cc(CCCC(=O)[O-])n1C.[Na+].
What is the InChIKey of sodium 4-[5-ethyl-1-methyl-4-[3-[[4-(2-methylpropyl)phenyl]methylamino]benzoyl]pyrrol-2-yl]butanoate?
The InChIKey is GQGUQHPTJLKPKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H36N2O3.Na/c1-5-27-26(18-25(31(27)4)10-7-11-28(32)33)29(34)23-8-6-9-24(17-23)30-19-22-14-12-21(13-15-22)16-20(2)3;/h6,8-9,12-15,17-18,20,30H,5,7,10-11,16,19H2,1-4H3,(H,32,33);/q;+1/p-1.
What are the key properties of sodium 4-[5-ethyl-1-methyl-4-[3-[[4-(2-methylpropyl)phenyl]methylamino]benzoyl]pyrrol-2-yl]butanoate?
sodium 4-[5-ethyl-1-methyl-4-[3-[[4-(2-methylpropyl)phenyl]methylamino]benzoyl]pyrrol-2-yl]butanoate has a molecular weight of 482.60 g/mol, XLogP of 1.71, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[5-ethyl-1-methyl-4-[3-[[4-(2-methylpropyl)phenyl]methylamino]benzoyl]pyrrol-2-yl]butanoate is sourced from PubChem (CID 139750094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).