3-[(5E)-5-[[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]-2-[[(2R,4E)-5-hydroxy-3-methyl-4-(thiiran-2-ylidene)-2,3-dihydropyrrol-1-ium-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid

C33H45N4O7S2+ — CID 166451111

About 3-[(5E)-5-[[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]-2-[[(2R,4E)-5-hydroxy-3-methyl-4-(thiiran-2-ylidene)-2,3-dihydropyrrol-1-ium-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid

3-[(5E)-5-[[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]-2-[[(2R,4E)-5-hydroxy-3-methyl-4-(thiiran-2-ylidene)-2,3-dihydropyrrol-1-ium-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid (PubChem CID 166451111) has the molecular formula C33H45N4O7S2+ and a molecular weight of 673.88 g/mol. Its IUPAC name is 3-[(5E)-5-[[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]-2-[[(2R,4E)-5-hydroxy-3-methyl-4-(thiiran-2-ylidene)-2,3-dihydropyrrol-1-ium-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5E)-5-[[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]-2-[[(2R,4E)-5-hydroxy-3-methyl-4-(thiiran-2-ylidene)-2,3-dihydropyrrol-1-ium-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
• PubChem CID: 166451111
• Molecular Formula: C33H45N4O7S2+
• Molecular Weight: 673.88 g/mol
• Exact Mass: 673.27
• IUPAC Name: 3-[(5E)-5-[[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]-2-[[(2R,4E)-5-hydroxy-3-methyl-4-(thiiran-2-ylidene)-2,3-dihydropyrrol-1-ium-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
• SMILES: CC1=C(CCC(=O)O)/C(=C\c2[nH]c([C@H](O)C3NC(=O)[C@H](C)[C@H]3CCS)c(C)c2CCC(=O)O)NC1C[C@H]1[NH+]=C(O)/C(=C2\CS2)C1C
• InChI: InChI=1S/C33H44N4O7S2/c1-14-18(5-7-26(38)39)23(34-21(14)11-22-17(4)28(25-13-46-25)33(44)36-22)12-24-19(6-8-27(40)41)15(2)29(35-24)31(42)30-20(9-10-45)16(3)32(43)37-30/h12,16-17,20-22,30-31,34-35,42,45H,5-11,13H2,1-4H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/p+1/b23-12+,28-25+/t16-,17?,20-,21?,22-,30?,31+/m1/s1
• InChIKey: NEHOVNPZYVGNIR-LGZDXZSISA-O
• XLogP: 2.38
• TPSA: 185.95 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	673.88
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[(5E)-5-[[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]-2-[[(2R,4E)-5-hydroxy-3-methyl-4-(thiiran-2-ylidene)-2,3-dihydropyrrol-1-ium-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid?

The IUPAC name of 3-[(5E)-5-[[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]-2-[[(2R,4E)-5-hydroxy-3-methyl-4-(thiiran-2-ylidene)-2,3-dihydropyrrol-1-ium-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid (CID 166451111) is 3-[(5E)-5-[[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]-2-[[(2R,4E)-5-hydroxy-3-methyl-4-(thiiran-2-ylidene)-2,3-dihydropyrrol-1-ium-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid.

What is the SMILES notation for 3-[(5E)-5-[[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]-2-[[(2R,4E)-5-hydroxy-3-methyl-4-(thiiran-2-ylidene)-2,3-dihydropyrrol-1-ium-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid?

The canonical SMILES for 3-[(5E)-5-[[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]-2-[[(2R,4E)-5-hydroxy-3-methyl-4-(thiiran-2-ylidene)-2,3-dihydropyrrol-1-ium-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid is CC1=C(CCC(=O)O)/C(=C\c2[nH]c([C@H](O)C3NC(=O)[C@H](C)[C@H]3CCS)c(C)c2CCC(=O)O)NC1C[C@H]1[NH+]=C(O)/C(=C2\CS2)C1C.

What is the InChIKey of 3-[(5E)-5-[[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]-2-[[(2R,4E)-5-hydroxy-3-methyl-4-(thiiran-2-ylidene)-2,3-dihydropyrrol-1-ium-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid?

The InChIKey is NEHOVNPZYVGNIR-LGZDXZSISA-O. The full InChI is InChI=1S/C33H44N4O7S2/c1-14-18(5-7-26(38)39)23(34-21(14)11-22-17(4)28(25-13-46-25)33(44)36-22)12-24-19(6-8-27(40)41)15(2)29(35-24)31(42)30-20(9-10-45)16(3)32(43)37-30/h12,16-17,20-22,30-31,34-35,42,45H,5-11,13H2,1-4H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/p+1/b23-12+,28-25+/t16-,17?,20-,21?,22-,30?,31+/m1/s1.

What are the key properties of 3-[(5E)-5-[[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]-2-[[(2R,4E)-5-hydroxy-3-methyl-4-(thiiran-2-ylidene)-2,3-dihydropyrrol-1-ium-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid?

3-[(5E)-5-[[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]-2-[[(2R,4E)-5-hydroxy-3-methyl-4-(thiiran-2-ylidene)-2,3-dihydropyrrol-1-ium-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid has a molecular weight of 673.88 g/mol, XLogP of 2.38, 13 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-5-[[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]-2-[[(2R,4E)-5-hydroxy-3-methyl-4-(thiiran-2-ylidene)-2,3-dihydropyrrol-1-ium-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid is sourced from PubChem (CID 166451111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).