3-[5-[[(3aR,4R)-4-ethyl-3,3a,4,5,6,6a-hexahydrooxathiolo[5,4-b]pyrrol-5-yl]methyl]-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

C33H44N4O6S — CID 155803807

About 3-[5-[[(3aR,4R)-4-ethyl-3,3a,4,5,6,6a-hexahydrooxathiolo[5,4-b]pyrrol-5-yl]methyl]-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

3-[5-[[(3aR,4R)-4-ethyl-3,3a,4,5,6,6a-hexahydrooxathiolo[5,4-b]pyrrol-5-yl]methyl]-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 155803807) has the molecular formula C33H44N4O6S and a molecular weight of 624.80 g/mol. Its IUPAC name is 3-[5-[[(3aR,4R)-4-ethyl-3,3a,4,5,6,6a-hexahydrooxathiolo[5,4-b]pyrrol-5-yl]methyl]-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[[(3aR,4R)-4-ethyl-3,3a,4,5,6,6a-hexahydrooxathiolo[5,4-b]pyrrol-5-yl]methyl]-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• PubChem CID: 155803807
• Molecular Formula: C33H44N4O6S
• Molecular Weight: 624.80 g/mol
• Exact Mass: 624.30
• IUPAC Name: 3-[5-[[(3aR,4R)-4-ethyl-3,3a,4,5,6,6a-hexahydrooxathiolo[5,4-b]pyrrol-5-yl]methyl]-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• SMILES: CCC1=C(C)C(Cc2[nH]c(Cc3[nH]c(CC4NC5OSC[C@@H]5[C@H]4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O
• InChI: InChI=1S/C33H44N4O6S/c1-6-19-16(3)26(36-32(19)42)12-24-17(4)21(8-10-30(38)39)28(34-24)14-29-22(9-11-31(40)41)18(5)25(35-29)13-27-20(7-2)23-15-44-43-33(23)37-27/h20,23,27,33-35,37H,6-15H2,1-5H3,(H,38,39)(H,40,41)/t20-,23-,27?,33?/m1/s1
• InChIKey: QKCYWGXSVFDQPA-VLQGPFDWSA-N
• XLogP: 5.00
• TPSA: 156.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.80
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3aR,4R)-4-ethyl-3,3a,4,5,6,6a-hexahydrooxathiolo[5,4-b]pyrrol-5-yl]methyl]-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[5-[[(3aR,4R)-4-ethyl-3,3a,4,5,6,6a-hexahydrooxathiolo[5,4-b]pyrrol-5-yl]methyl]-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 155803807) is 3-[5-[[(3aR,4R)-4-ethyl-3,3a,4,5,6,6a-hexahydrooxathiolo[5,4-b]pyrrol-5-yl]methyl]-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

What is the SMILES notation for 3-[5-[[(3aR,4R)-4-ethyl-3,3a,4,5,6,6a-hexahydrooxathiolo[5,4-b]pyrrol-5-yl]methyl]-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The canonical SMILES for 3-[5-[[(3aR,4R)-4-ethyl-3,3a,4,5,6,6a-hexahydrooxathiolo[5,4-b]pyrrol-5-yl]methyl]-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is CCC1=C(C)C(Cc2[nH]c(Cc3[nH]c(CC4NC5OSC[C@@H]5[C@H]4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O.

What is the InChIKey of 3-[5-[[(3aR,4R)-4-ethyl-3,3a,4,5,6,6a-hexahydrooxathiolo[5,4-b]pyrrol-5-yl]methyl]-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The InChIKey is QKCYWGXSVFDQPA-VLQGPFDWSA-N. The full InChI is InChI=1S/C33H44N4O6S/c1-6-19-16(3)26(36-32(19)42)12-24-17(4)21(8-10-30(38)39)28(34-24)14-29-22(9-11-31(40)41)18(5)25(35-29)13-27-20(7-2)23-15-44-43-33(23)37-27/h20,23,27,33-35,37H,6-15H2,1-5H3,(H,38,39)(H,40,41)/t20-,23-,27?,33?/m1/s1.

What are the key properties of 3-[5-[[(3aR,4R)-4-ethyl-3,3a,4,5,6,6a-hexahydrooxathiolo[5,4-b]pyrrol-5-yl]methyl]-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

3-[5-[[(3aR,4R)-4-ethyl-3,3a,4,5,6,6a-hexahydrooxathiolo[5,4-b]pyrrol-5-yl]methyl]-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 624.80 g/mol, XLogP of 5.00, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(3aR,4R)-4-ethyl-3,3a,4,5,6,6a-hexahydrooxathiolo[5,4-b]pyrrol-5-yl]methyl]-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 155803807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).