3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid

C24H24N2O6 — CID 1242869

IUPAC3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOC(=O)c1ccccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1
InChIInChI=1S/C24H24N2O6/c1-31-18-11-7-16(8-12-18)21-13-9-17(10-14-23(28)29)26(21)15-22(27)25-20-6-4-3-5-19(20)24(30)32-2/h3-9,11-13H,10,14-15H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyYRLLIGDSRCHFGC-UHFFFAOYSA-N
MW436.46 g/mol
LogP3.61
Rot. Bonds9

About 3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid

3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 1242869) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is 3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID1242869
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOC(=O)c1ccccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1
InChIInChI=1S/C24H24N2O6/c1-31-18-11-7-16(8-12-18)21-13-9-17(10-14-23(28)29)26(21)15-22(27)25-20-6-4-3-5-19(20)24(30)32-2/h3-9,11-13H,10,14-15H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyYRLLIGDSRCHFGC-UHFFFAOYSA-N
XLogP3.61
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Related Compounds

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CID 71912
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3-[1-(4-Carbamoyl-2-methyl-phenyl)-5-(4-methoxy-phenyl)-1H-pyrrol-2-yl]-propanoic acid
CID 46174362
3-[1-[4-Carbamoyl-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
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3-[1-(4-Carbamoyl-2-fluorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
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CID 49863774
(R)-2-(7-(2-(4-methoxyphenyl)-N-methylacetamido)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 1242869) is 3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is COC(=O)c1ccccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1.
What is the InChIKey of 3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is YRLLIGDSRCHFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-31-18-11-7-16(8-12-18)21-13-9-17(10-14-23(28)29)26(21)15-22(27)25-20-6-4-3-5-19(20)24(30)32-2/h3-9,11-13H,10,14-15H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 436.46 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1242869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).