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

C33H46N4O6 — CID 156612894

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

3-[2-[[3-(2-carboxyethyl)-5-[[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid (PubChem CID 156612894) has the molecular formula C33H46N4O6 and a molecular weight of 594.75 g/mol. Its IUPAC name is 3-[2-[[3-(2-carboxyethyl)-5-[[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[3-(2-carboxyethyl)-5-[[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid
• PubChem CID: 156612894
• Molecular Formula: C33H46N4O6
• Molecular Weight: 594.75 g/mol
• Exact Mass: 594.34
• IUPAC Name: 3-[2-[[3-(2-carboxyethyl)-5-[[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid
• SMILES: CCC1=C(C)/C(=C/C2=NC(Cc3[nH]c(CC4NC(O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
• 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/h13,19-20,27-28,32,35,37,42H,7-12,14-15H2,1-6H3,(H,36,43)(H,38,39)(H,40,41)/b26-13-/t19-,20-,27?,28?,32?/m1/s1
• InChIKey: WARSKKBIMLSUHS-ULTVUSNUSA-N
• XLogP: 4.12
• TPSA: 164.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.75
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[2-[[3-(2-carboxyethyl)-5-[[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid (CID 156612894) is 3-[2-[[3-(2-carboxyethyl)-5-[[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid.

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

The canonical SMILES for 3-[2-[[3-(2-carboxyethyl)-5-[[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid is CCC1=C(C)/C(=C/C2=NC(Cc3[nH]c(CC4NC(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-[2-[[3-(2-carboxyethyl)-5-[[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid?

The InChIKey is WARSKKBIMLSUHS-ULTVUSNUSA-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/h13,19-20,27-28,32,35,37,42H,7-12,14-15H2,1-6H3,(H,36,43)(H,38,39)(H,40,41)/b26-13-/t19-,20-,27?,28?,32?/m1/s1.

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

3-[2-[[3-(2-carboxyethyl)-5-[[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid has a molecular weight of 594.75 g/mol, XLogP of 4.12, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-(2-carboxyethyl)-5-[[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 156612894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).