3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

C33H37N4O6S+ — CID 134814229

About 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 134814229) has the molecular formula C33H37N4O6S+ and a molecular weight of 617.75 g/mol. Its IUPAC name is 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• PubChem CID: 134814229
• Molecular Formula: C33H37N4O6S+
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.24
• IUPAC Name: 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• SMILES: C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4[C@@H]4C[SH+]4)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
• InChI: InChI=1S/C33H36N4O6S/c1-6-19-15(2)24(36-33(19)43)11-22-16(3)20(7-9-29(38)39)25(34-22)13-26-21(8-10-30(40)41)17(4)23(35-26)12-27-31(28-14-44-28)18(5)32(42)37-27/h6,11-12,28,34-35H,1,7-10,13-14H2,2-5H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p+1/b24-11-,27-12-/t28-/m0/s1
• InChIKey: MDIFJDLYBVHHTI-WREADTJCSA-O
• XLogP: 3.54
• TPSA: 164.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 134814229) is 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

What is the SMILES notation for 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The canonical SMILES for 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4[C@@H]4C[SH+]4)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O.

What is the InChIKey of 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The InChIKey is MDIFJDLYBVHHTI-WREADTJCSA-O. The full InChI is InChI=1S/C33H36N4O6S/c1-6-19-15(2)24(36-33(19)43)11-22-16(3)20(7-9-29(38)39)25(34-22)13-26-21(8-10-30(40)41)17(4)23(35-26)12-27-31(28-14-44-28)18(5)32(42)37-27/h6,11-12,28,34-35H,1,7-10,13-14H2,2-5H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p+1/b24-11-,27-12-/t28-/m0/s1.

What are the key properties of 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 617.75 g/mol, XLogP of 3.54, 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)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 134814229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).