3-[2-[[3-(2-carboxylatoethyl)-5-[[(2R)-3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate

C33H36N4O6-2 — CID 140611307

About 3-[2-[[3-(2-carboxylatoethyl)-5-[[(2R)-3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate

3-[2-[[3-(2-carboxylatoethyl)-5-[[(2R)-3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate (PubChem CID 140611307) has the molecular formula C33H36N4O6-2 and a molecular weight of 584.67 g/mol. Its IUPAC name is 3-[2-[[3-(2-carboxylatoethyl)-5-[[(2R)-3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate.

Molecular Properties

• Compound Name: 3-[2-[[3-(2-carboxylatoethyl)-5-[[(2R)-3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate
• PubChem CID: 140611307
• Molecular Formula: C33H36N4O6-2
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.26
• IUPAC Name: 3-[2-[[3-(2-carboxylatoethyl)-5-[[(2R)-3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate
• SMILES: C=CC1=C(C)[C@H](CC2=NC(=Cc3[nH]c(C[C@H]4NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O
• InChI: InChI=1S/C33H38N4O6/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/h7-8,15,26-27,35H,1-2,9-14H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/t26-,27+/m0/s1
• InChIKey: PDTNRYFWYLJKHF-RRPNLBNLSA-L
• XLogP: 1.58
• TPSA: 166.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(2-carboxylatoethyl)-5-[[(2R)-3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate?

The IUPAC name of 3-[2-[[3-(2-carboxylatoethyl)-5-[[(2R)-3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate (CID 140611307) is 3-[2-[[3-(2-carboxylatoethyl)-5-[[(2R)-3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate.

What is the SMILES notation for 3-[2-[[3-(2-carboxylatoethyl)-5-[[(2R)-3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate?

The canonical SMILES for 3-[2-[[3-(2-carboxylatoethyl)-5-[[(2R)-3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate is C=CC1=C(C)[C@H](CC2=NC(=Cc3[nH]c(C[C@H]4NC(=O)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-carboxylatoethyl)-5-[[(2R)-3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate?

The InChIKey is PDTNRYFWYLJKHF-RRPNLBNLSA-L. The full InChI is InChI=1S/C33H38N4O6/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/h7-8,15,26-27,35H,1-2,9-14H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/t26-,27+/m0/s1.

What are the key properties of 3-[2-[[3-(2-carboxylatoethyl)-5-[[(2R)-3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate?

3-[2-[[3-(2-carboxylatoethyl)-5-[[(2R)-3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate has a molecular weight of 584.67 g/mol, XLogP of 1.58, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-(2-carboxylatoethyl)-5-[[(2R)-3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate is sourced from PubChem (CID 140611307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).