3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid

C33H44N4O6 — CID 155803855

About 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid

3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid (PubChem CID 155803855) has the molecular formula C33H44N4O6 and a molecular weight of 592.74 g/mol. Its IUPAC name is 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
• PubChem CID: 155803855
• Molecular Formula: C33H44N4O6
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.33
• IUPAC Name: 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
• SMILES: C=CC1=C(C)[C@@H](CC2N/C(=C\c3[nH]c(/C=C4\NC(O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
• InChI: InChI=1S/C33H44N4O6/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/h8,14-15,19-20,24,26,32,34-35,37,42H,2,7,9-13H2,1,3-6H3,(H,36,43)(H,38,39)(H,40,41)/b27-14-,28-15-/t19-,20-,24?,26-,32?/m1/s1
• InChIKey: YJNBMVZTAIOFIR-NDEXYGNDSA-N
• XLogP: 4.15
• TPSA: 163.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid?

The IUPAC name of 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid (CID 155803855) is 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid.

What is the SMILES notation for 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid?

The canonical SMILES for 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid is C=CC1=C(C)[C@@H](CC2N/C(=C\c3[nH]c(/C=C4\NC(O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O.

What is the InChIKey of 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid?

The InChIKey is YJNBMVZTAIOFIR-NDEXYGNDSA-N. The full InChI is InChI=1S/C33H44N4O6/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/h8,14-15,19-20,24,26,32,34-35,37,42H,2,7,9-13H2,1,3-6H3,(H,36,43)(H,38,39)(H,40,41)/b27-14-,28-15-/t19-,20-,24?,26-,32?/m1/s1.

What are the key properties of 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid?

3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid has a molecular weight of 592.74 g/mol, XLogP of 4.15, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid is sourced from PubChem (CID 155803855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).