3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrolidin-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid

C33H46N4O6 — CID 57143286

About 3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrolidin-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid

3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrolidin-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid (PubChem CID 57143286) has the molecular formula C33H46N4O6 and a molecular weight of 594.75 g/mol. Its IUPAC name is 3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrolidin-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrolidin-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
• PubChem CID: 57143286
• Molecular Formula: C33H46N4O6
• Molecular Weight: 594.75 g/mol
• Exact Mass: 594.34
• IUPAC Name: 3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrolidin-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
• SMILES: CCC1C(=O)NC(C=c2[nH]c(=Cc3[nH]c(CC4NC(=O)C(C)C4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)C1C
• InChI: InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13,15-16,19-21,26-27,34-35H,7-12,14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)
• InChIKey: DAXBIMUFJVTMTD-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 164.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.75
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrolidin-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrolidin-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid (CID 57143286) is 3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrolidin-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid.

What is the SMILES notation for 3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrolidin-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid?

The canonical SMILES for 3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrolidin-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid is CCC1C(=O)NC(C=c2[nH]c(=Cc3[nH]c(CC4NC(=O)C(C)C4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)C1C.

What is the InChIKey of 3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrolidin-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid?

The InChIKey is DAXBIMUFJVTMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13,15-16,19-21,26-27,34-35H,7-12,14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41).

What are the key properties of 3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrolidin-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid?

3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrolidin-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid has a molecular weight of 594.75 g/mol, XLogP of 2.47, 12 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrolidin-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid is sourced from PubChem (CID 57143286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).