4-[5-ethyl-1-methyl-4-[4-methyl-3-[[5-phenyl-2-(3-phenylpropyl)pentyl]amino]benzoyl]pyrrol-2-yl]butanoic acid

C39H48N2O3 — CID 139750163

IUPAC4-[5-ethyl-1-methyl-4-[4-methyl-3-[[5-phenyl-2-(3-phenylpropyl)pentyl]amino]benzoyl]pyrrol-2-yl]butanoic acid
SMILESCCc1c(C(=O)c2ccc(C)c(NCC(CCCc3ccccc3)CCCc3ccccc3)c2)cc(CCCC(=O)O)n1C
InChIInChI=1S/C39H48N2O3/c1-4-37-35(27-34(41(37)3)22-13-23-38(42)43)39(44)33-25-24-29(2)36(26-33)40-28-32(20-11-18-30-14-7-5-8-15-30)21-12-19-31-16-9-6-10-17-31/h5-10,14-17,24-27,32,40H,4,11-13,18-23,28H2,1-3H3,(H,42,43)
InChIKeyLTHNIBOIMUQZOQ-UHFFFAOYSA-N
MW592.82 g/mol
LogP8.61
Rot. Bonds18

About 4-[5-ethyl-1-methyl-4-[4-methyl-3-[[5-phenyl-2-(3-phenylpropyl)pentyl]amino]benzoyl]pyrrol-2-yl]butanoic acid

4-[5-ethyl-1-methyl-4-[4-methyl-3-[[5-phenyl-2-(3-phenylpropyl)pentyl]amino]benzoyl]pyrrol-2-yl]butanoic acid (PubChem CID 139750163) has the molecular formula C39H48N2O3 and a molecular weight of 592.82 g/mol. Its IUPAC name is 4-[5-ethyl-1-methyl-4-[4-methyl-3-[[5-phenyl-2-(3-phenylpropyl)pentyl]amino]benzoyl]pyrrol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-ethyl-1-methyl-4-[4-methyl-3-[[5-phenyl-2-(3-phenylpropyl)pentyl]amino]benzoyl]pyrrol-2-yl]butanoic acid
PubChem CID139750163
Molecular FormulaC39H48N2O3
Molecular Weight592.82 g/mol
Exact Mass592.37
IUPAC Name4-[5-ethyl-1-methyl-4-[4-methyl-3-[[5-phenyl-2-(3-phenylpropyl)pentyl]amino]benzoyl]pyrrol-2-yl]butanoic acid
SMILESCCc1c(C(=O)c2ccc(C)c(NCC(CCCc3ccccc3)CCCc3ccccc3)c2)cc(CCCC(=O)O)n1C
InChIInChI=1S/C39H48N2O3/c1-4-37-35(27-34(41(37)3)22-13-23-38(42)43)39(44)33-25-24-29(2)36(26-33)40-28-32(20-11-18-30-14-7-5-8-15-30)21-12-19-31-16-9-6-10-17-31/h5-10,14-17,24-27,32,40H,4,11-13,18-23,28H2,1-3H3,(H,42,43)
InChIKeyLTHNIBOIMUQZOQ-UHFFFAOYSA-N
XLogP8.61
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.82
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-[4-[3-(2,2-diphenylethylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoic acid
CID 139750261
4-[5-ethyl-1-methyl-4-[3-(6-methylheptylamino)benzoyl]pyrrol-2-yl]butanoic acid
CID 139750199
benzyl 7-[3-[5-(4-ethoxy-4-oxobutyl)-2-ethyl-1-methylpyrrole-3-carbonyl]anilino]heptanoate
CID 139750268
4-[5-ethyl-1-methyl-4-[3-[1-[4-(2-methylpropyl)phenyl]ethylamino]benzoyl]pyrrol-2-yl]butanoic acid
CID 139750306
ethyl 4-[4-[3-(butylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate
CID 139750142
4-[(2-hydroxy-6-phenylhexanoyl)amino]butanoic acid
CID 11572902
4-[4-[(2-methylphenyl)methyl]phenyl]butanoic acid
CID 138459303
3-(3-phenylpropyl)octadecanoic acid
CID 146469520
4-methyl-3-(2-methylpropylamino)benzoic acid
CID 43727455
4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]butanoic acid
CID 171891079
4-(4-methyl-3-methylsulfanylphenyl)butanoic acid
CID 117322469

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethyl-1-methyl-4-[4-methyl-3-[[5-phenyl-2-(3-phenylpropyl)pentyl]amino]benzoyl]pyrrol-2-yl]butanoic acid?
The IUPAC name of 4-[5-ethyl-1-methyl-4-[4-methyl-3-[[5-phenyl-2-(3-phenylpropyl)pentyl]amino]benzoyl]pyrrol-2-yl]butanoic acid (CID 139750163) is 4-[5-ethyl-1-methyl-4-[4-methyl-3-[[5-phenyl-2-(3-phenylpropyl)pentyl]amino]benzoyl]pyrrol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-ethyl-1-methyl-4-[4-methyl-3-[[5-phenyl-2-(3-phenylpropyl)pentyl]amino]benzoyl]pyrrol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-ethyl-1-methyl-4-[4-methyl-3-[[5-phenyl-2-(3-phenylpropyl)pentyl]amino]benzoyl]pyrrol-2-yl]butanoic acid is CCc1c(C(=O)c2ccc(C)c(NCC(CCCc3ccccc3)CCCc3ccccc3)c2)cc(CCCC(=O)O)n1C.
What is the InChIKey of 4-[5-ethyl-1-methyl-4-[4-methyl-3-[[5-phenyl-2-(3-phenylpropyl)pentyl]amino]benzoyl]pyrrol-2-yl]butanoic acid?
The InChIKey is LTHNIBOIMUQZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N2O3/c1-4-37-35(27-34(41(37)3)22-13-23-38(42)43)39(44)33-25-24-29(2)36(26-33)40-28-32(20-11-18-30-14-7-5-8-15-30)21-12-19-31-16-9-6-10-17-31/h5-10,14-17,24-27,32,40H,4,11-13,18-23,28H2,1-3H3,(H,42,43).
What are the key properties of 4-[5-ethyl-1-methyl-4-[4-methyl-3-[[5-phenyl-2-(3-phenylpropyl)pentyl]amino]benzoyl]pyrrol-2-yl]butanoic acid?
4-[5-ethyl-1-methyl-4-[4-methyl-3-[[5-phenyl-2-(3-phenylpropyl)pentyl]amino]benzoyl]pyrrol-2-yl]butanoic acid has a molecular weight of 592.82 g/mol, XLogP of 8.61, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethyl-1-methyl-4-[4-methyl-3-[[5-phenyl-2-(3-phenylpropyl)pentyl]amino]benzoyl]pyrrol-2-yl]butanoic acid is sourced from PubChem (CID 139750163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).