3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[[(2S)-4-methyl-5-oxo-3-[(2S)-thiiran-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid

C33H42N4O6S — CID 155488329

About 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[[(2S)-4-methyl-5-oxo-3-[(2S)-thiiran-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid

3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[[(2S)-4-methyl-5-oxo-3-[(2S)-thiiran-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid (PubChem CID 155488329) has the molecular formula C33H42N4O6S and a molecular weight of 622.79 g/mol. Its IUPAC name is 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[[(2S)-4-methyl-5-oxo-3-[(2S)-thiiran-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[[(2S)-4-methyl-5-oxo-3-[(2S)-thiiran-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid
• PubChem CID: 155488329
• Molecular Formula: C33H42N4O6S
• Molecular Weight: 622.79 g/mol
• Exact Mass: 622.28
• IUPAC Name: 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[[(2S)-4-methyl-5-oxo-3-[(2S)-thiiran-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid
• SMILES: CCC1=C(O)N[C@H](/C=c2/[nH]/c(=C\c3[nH]c(C[C@@H]4NC(=O)C(C)=C4[C@H]4CS4)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)C1C
• InChI: InChI=1S/C33H42N4O6S/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/h11,13,15,24,27-28,34-36,43H,6-10,12,14H2,1-5H3,(H,37,42)(H,38,39)(H,40,41)/b22-11+,25-13-/t15?,24-,27+,28-/m1/s1
• InChIKey: ALKGNIYWNVIIQB-KNBWMFGSSA-N
• XLogP: 2.86
• TPSA: 167.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.79
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[[(2S)-4-methyl-5-oxo-3-[(2S)-thiiran-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[[(2S)-4-methyl-5-oxo-3-[(2S)-thiiran-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid (CID 155488329) is 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[[(2S)-4-methyl-5-oxo-3-[(2S)-thiiran-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid.

What is the SMILES notation for 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[[(2S)-4-methyl-5-oxo-3-[(2S)-thiiran-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid?

The canonical SMILES for 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[[(2S)-4-methyl-5-oxo-3-[(2S)-thiiran-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid is CCC1=C(O)N[C@H](/C=c2/[nH]/c(=C\c3[nH]c(C[C@@H]4NC(=O)C(C)=C4[C@H]4CS4)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)C1C.

What is the InChIKey of 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[[(2S)-4-methyl-5-oxo-3-[(2S)-thiiran-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid?

The InChIKey is ALKGNIYWNVIIQB-KNBWMFGSSA-N. The full InChI is InChI=1S/C33H42N4O6S/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/h11,13,15,24,27-28,34-36,43H,6-10,12,14H2,1-5H3,(H,37,42)(H,38,39)(H,40,41)/b22-11+,25-13-/t15?,24-,27+,28-/m1/s1.

What are the key properties of 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[[(2S)-4-methyl-5-oxo-3-[(2S)-thiiran-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid?

3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[[(2S)-4-methyl-5-oxo-3-[(2S)-thiiran-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid has a molecular weight of 622.79 g/mol, XLogP of 2.86, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[[(2S)-4-methyl-5-oxo-3-[(2S)-thiiran-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid is sourced from PubChem (CID 155488329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).