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

C33H44N4O7S2 — CID 166451065

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

3-[(2E,5E)-2-[[3-(2-carboxyethyl)-5-[(R)-hydroxy-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2S,4E)-3-methyl-5-oxo-4-(2-sulfanylethylidene)pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid (PubChem CID 166451065) has the molecular formula C33H44N4O7S2 and a molecular weight of 672.87 g/mol. Its IUPAC name is 3-[(2E,5E)-2-[[3-(2-carboxyethyl)-5-[(R)-hydroxy-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2S,4E)-3-methyl-5-oxo-4-(2-sulfanylethylidene)pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2E,5E)-2-[[3-(2-carboxyethyl)-5-[(R)-hydroxy-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2S,4E)-3-methyl-5-oxo-4-(2-sulfanylethylidene)pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid
• PubChem CID: 166451065
• Molecular Formula: C33H44N4O7S2
• Molecular Weight: 672.87 g/mol
• Exact Mass: 672.27
• IUPAC Name: 3-[(2E,5E)-2-[[3-(2-carboxyethyl)-5-[(R)-hydroxy-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2S,4E)-3-methyl-5-oxo-4-(2-sulfanylethylidene)pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid
• SMILES: Cc1c([C@H](O)C2NC(=O)[C@H](C)[C@H]2CCS)[nH]c(/C=c2/[nH]/c(=C/[C@H]3NC(=O)/C(=C/CS)C3C)c(C)c2CCC(=O)O)c1CCC(=O)O
• InChI: InChI=1S/C33H44N4O7S2/c1-15-19(5-7-27(38)39)25(34-23(15)13-24-16(2)22(10-12-46)33(44)36-24)14-26-20(6-8-28(40)41)17(3)29(35-26)31(42)30-21(9-11-45)18(4)32(43)37-30/h10,13-14,16,18,21,24,30-31,34-35,42,45-46H,5-9,11-12H2,1-4H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/b22-10+,23-13+,25-14+/t16?,18-,21-,24-,30?,31+/m1/s1
• InChIKey: OSWLENYYUYGEEI-AKNOBJSHSA-N
• XLogP: 1.70
• TPSA: 184.61 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.87
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(2E,5E)-2-[[3-(2-carboxyethyl)-5-[(R)-hydroxy-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2S,4E)-3-methyl-5-oxo-4-(2-sulfanylethylidene)pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid (CID 166451065) is 3-[(2E,5E)-2-[[3-(2-carboxyethyl)-5-[(R)-hydroxy-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2S,4E)-3-methyl-5-oxo-4-(2-sulfanylethylidene)pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(2E,5E)-2-[[3-(2-carboxyethyl)-5-[(R)-hydroxy-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2S,4E)-3-methyl-5-oxo-4-(2-sulfanylethylidene)pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid is Cc1c([C@H](O)C2NC(=O)[C@H](C)[C@H]2CCS)[nH]c(/C=c2/[nH]/c(=C/[C@H]3NC(=O)/C(=C/CS)C3C)c(C)c2CCC(=O)O)c1CCC(=O)O.

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

The InChIKey is OSWLENYYUYGEEI-AKNOBJSHSA-N. The full InChI is InChI=1S/C33H44N4O7S2/c1-15-19(5-7-27(38)39)25(34-23(15)13-24-16(2)22(10-12-46)33(44)36-24)14-26-20(6-8-28(40)41)17(3)29(35-26)31(42)30-21(9-11-45)18(4)32(43)37-30/h10,13-14,16,18,21,24,30-31,34-35,42,45-46H,5-9,11-12H2,1-4H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/b22-10+,23-13+,25-14+/t16?,18-,21-,24-,30?,31+/m1/s1.

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

3-[(2E,5E)-2-[[3-(2-carboxyethyl)-5-[(R)-hydroxy-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2S,4E)-3-methyl-5-oxo-4-(2-sulfanylethylidene)pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid has a molecular weight of 672.87 g/mol, XLogP of 1.70, 13 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E,5E)-2-[[3-(2-carboxyethyl)-5-[(R)-hydroxy-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2S,4E)-3-methyl-5-oxo-4-(2-sulfanylethylidene)pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 166451065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).