3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[3-ethenyl-4-methyl-5-[(2-methylpropan-2-yl)oxy]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

C37H46N4O6 — CID 25210473

About 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[3-ethenyl-4-methyl-5-[(2-methylpropan-2-yl)oxy]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[3-ethenyl-4-methyl-5-[(2-methylpropan-2-yl)oxy]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 25210473) has the molecular formula C37H46N4O6 and a molecular weight of 642.80 g/mol. Its IUPAC name is 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[3-ethenyl-4-methyl-5-[(2-methylpropan-2-yl)oxy]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[3-ethenyl-4-methyl-5-[(2-methylpropan-2-yl)oxy]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• PubChem CID: 25210473
• Molecular Formula: C37H46N4O6
• Molecular Weight: 642.80 g/mol
• Exact Mass: 642.34
• IUPAC Name: 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[3-ethenyl-4-methyl-5-[(2-methylpropan-2-yl)oxy]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• SMILES: C=CC1=C(C)C(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(OC(C)(C)C)c(C)c4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O
• InChI: InChI=1S/C37H46N4O6/c1-10-23-22(6)36(47-37(7,8)9)41-30(23)17-28-21(5)26(13-15-34(44)45)32(39-28)18-31-25(12-14-33(42)43)20(4)27(38-31)16-29-19(3)24(11-2)35(46)40-29/h10-11,38-39,41H,1-2,12-18H2,3-9H3,(H,42,43)(H,44,45)
• InChIKey: DUCGOVVOYWKNLG-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 160.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.80
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[3-ethenyl-4-methyl-5-[(2-methylpropan-2-yl)oxy]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[3-ethenyl-4-methyl-5-[(2-methylpropan-2-yl)oxy]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 25210473) is 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[3-ethenyl-4-methyl-5-[(2-methylpropan-2-yl)oxy]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

What is the SMILES notation for 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[3-ethenyl-4-methyl-5-[(2-methylpropan-2-yl)oxy]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The canonical SMILES for 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[3-ethenyl-4-methyl-5-[(2-methylpropan-2-yl)oxy]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is C=CC1=C(C)C(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(OC(C)(C)C)c(C)c4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O.

What is the InChIKey of 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[3-ethenyl-4-methyl-5-[(2-methylpropan-2-yl)oxy]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The InChIKey is DUCGOVVOYWKNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O6/c1-10-23-22(6)36(47-37(7,8)9)41-30(23)17-28-21(5)26(13-15-34(44)45)32(39-28)18-31-25(12-14-33(42)43)20(4)27(38-31)16-29-19(3)24(11-2)35(46)40-29/h10-11,38-39,41H,1-2,12-18H2,3-9H3,(H,42,43)(H,44,45).

What are the key properties of 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[3-ethenyl-4-methyl-5-[(2-methylpropan-2-yl)oxy]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[3-ethenyl-4-methyl-5-[(2-methylpropan-2-yl)oxy]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 642.80 g/mol, XLogP of 6.66, 15 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[3-ethenyl-4-methyl-5-[(2-methylpropan-2-yl)oxy]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 25210473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).