3-[2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-[2-(3-hydroxydioxiran-3-yl)ethyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid

C33H41N4O7S+ — CID 164946634

About 3-[2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-[2-(3-hydroxydioxiran-3-yl)ethyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid

3-[2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-[2-(3-hydroxydioxiran-3-yl)ethyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid (PubChem CID 164946634) has the molecular formula C33H41N4O7S+ and a molecular weight of 637.78 g/mol. Its IUPAC name is 3-[2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-[2-(3-hydroxydioxiran-3-yl)ethyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-[2-(3-hydroxydioxiran-3-yl)ethyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
• PubChem CID: 164946634
• Molecular Formula: C33H41N4O7S+
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.27
• IUPAC Name: 3-[2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-[2-(3-hydroxydioxiran-3-yl)ethyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
• SMILES: C=CC1=C(C)[C@@H](Cc2[nH]c(Cc3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4[C@H]4C[SH+]4)c(C)c3CCC(=O)O)c(CCC3(O)OO3)c2C)NC1=O
• InChI: InChI=1S/C33H40N4O7S/c1-6-19-15(2)24(36-32(19)41)11-22-17(4)21(9-10-33(42)43-44-33)26(34-22)13-25-20(7-8-29(38)39)16(3)23(35-25)12-27-30(28-14-45-28)18(5)31(40)37-27/h6,12,18,24,28,30,34-35,42H,1,7-11,13-14H2,2-5H3,(H,36,41)(H,37,40)(H,38,39)/p+1/b27-12-/t18-,24-,28-,30-/m1/s1
• InChIKey: COMCJFCYFTUGPY-ILPIAAMWSA-O
• XLogP: 2.57
• TPSA: 172.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-[2-(3-hydroxydioxiran-3-yl)ethyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-[2-(3-hydroxydioxiran-3-yl)ethyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid (CID 164946634) is 3-[2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-[2-(3-hydroxydioxiran-3-yl)ethyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid.

What is the SMILES notation for 3-[2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-[2-(3-hydroxydioxiran-3-yl)ethyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?

The canonical SMILES for 3-[2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-[2-(3-hydroxydioxiran-3-yl)ethyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid is C=CC1=C(C)[C@@H](Cc2[nH]c(Cc3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4[C@H]4C[SH+]4)c(C)c3CCC(=O)O)c(CCC3(O)OO3)c2C)NC1=O.

What is the InChIKey of 3-[2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-[2-(3-hydroxydioxiran-3-yl)ethyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?

The InChIKey is COMCJFCYFTUGPY-ILPIAAMWSA-O. The full InChI is InChI=1S/C33H40N4O7S/c1-6-19-15(2)24(36-32(19)41)11-22-17(4)21(9-10-33(42)43-44-33)26(34-22)13-25-20(7-8-29(38)39)16(3)23(35-25)12-27-30(28-14-45-28)18(5)31(40)37-27/h6,12,18,24,28,30,34-35,42H,1,7-11,13-14H2,2-5H3,(H,36,41)(H,37,40)(H,38,39)/p+1/b27-12-/t18-,24-,28-,30-/m1/s1.

What are the key properties of 3-[2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-[2-(3-hydroxydioxiran-3-yl)ethyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?

3-[2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-[2-(3-hydroxydioxiran-3-yl)ethyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 637.78 g/mol, XLogP of 2.57, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-[2-(3-hydroxydioxiran-3-yl)ethyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 164946634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).