3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2S,3E)-4-methyl-5-oxo-3-(1-sulfanylethylidene)pyrrolidin-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid

C33H44N4O6S — CID 155803823

About 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2S,3E)-4-methyl-5-oxo-3-(1-sulfanylethylidene)pyrrolidin-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid

3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2S,3E)-4-methyl-5-oxo-3-(1-sulfanylethylidene)pyrrolidin-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid (PubChem CID 155803823) has the molecular formula C33H44N4O6S and a molecular weight of 624.80 g/mol. Its IUPAC name is 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2S,3E)-4-methyl-5-oxo-3-(1-sulfanylethylidene)pyrrolidin-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2S,3E)-4-methyl-5-oxo-3-(1-sulfanylethylidene)pyrrolidin-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid
• PubChem CID: 155803823
• Molecular Formula: C33H44N4O6S
• Molecular Weight: 624.80 g/mol
• Exact Mass: 624.30
• IUPAC Name: 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2S,3E)-4-methyl-5-oxo-3-(1-sulfanylethylidene)pyrrolidin-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid
• SMILES: CCC1=C(C)[C@@H](Cc2[nH]c(/C=C3\NC(C[C@@H]4NC(=O)C(C)/C4=C(/C)S)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
• InChI: InChI=1S/C33H44N4O6S/c1-7-20-15(2)25(36-33(20)43)12-23-16(3)21(8-10-29(38)39)26(34-23)14-27-22(9-11-30(40)41)17(4)24(35-27)13-28-31(19(6)44)18(5)32(42)37-28/h14,18,24-25,28,34-35,44H,7-13H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,31-19+/t18?,24?,25-,28+/m1/s1
• InChIKey: OWLNOQDAPZRGOA-CVBGJMGVSA-N
• XLogP: 4.33
• TPSA: 160.62 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	624.80
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2S,3E)-4-methyl-5-oxo-3-(1-sulfanylethylidene)pyrrolidin-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid (CID 155803823) is 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2S,3E)-4-methyl-5-oxo-3-(1-sulfanylethylidene)pyrrolidin-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid.

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

The canonical SMILES for 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2S,3E)-4-methyl-5-oxo-3-(1-sulfanylethylidene)pyrrolidin-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid is CCC1=C(C)[C@@H](Cc2[nH]c(/C=C3\NC(C[C@@H]4NC(=O)C(C)/C4=C(/C)S)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O.

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

The InChIKey is OWLNOQDAPZRGOA-CVBGJMGVSA-N. The full InChI is InChI=1S/C33H44N4O6S/c1-7-20-15(2)25(36-33(20)43)12-23-16(3)21(8-10-29(38)39)26(34-23)14-27-22(9-11-30(40)41)17(4)24(35-27)13-28-31(19(6)44)18(5)32(42)37-28/h14,18,24-25,28,34-35,44H,7-13H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,31-19+/t18?,24?,25-,28+/m1/s1.

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

3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2S,3E)-4-methyl-5-oxo-3-(1-sulfanylethylidene)pyrrolidin-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid has a molecular weight of 624.80 g/mol, XLogP of 4.33, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2S,3E)-4-methyl-5-oxo-3-(1-sulfanylethylidene)pyrrolidin-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid is sourced from PubChem (CID 155803823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).