(3E)-3-[(2Z)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-3-ylidene]-3-hydroxypropanoic acid

C33H40N4O8S — CID 155488375

About (3E)-3-[(2Z)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-3-ylidene]-3-hydroxypropanoic acid

(3E)-3-[(2Z)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-3-ylidene]-3-hydroxypropanoic acid (PubChem CID 155488375) has the molecular formula C33H40N4O8S and a molecular weight of 652.77 g/mol. Its IUPAC name is (3E)-3-[(2Z)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-3-ylidene]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (3E)-3-[(2Z)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-3-ylidene]-3-hydroxypropanoic acid
• PubChem CID: 155488375
• Molecular Formula: C33H40N4O8S
• Molecular Weight: 652.77 g/mol
• Exact Mass: 652.26
• IUPAC Name: (3E)-3-[(2Z)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-3-ylidene]-3-hydroxypropanoic acid
• SMILES: C=CC1C(=O)N[C@H](Cc2[nH]c(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CCS)c(C)c3CCC(=O)O)/c(=C(/O)CC(=O)O)c2C)/C1=C/O
• InChI: InChI=1S/C33H40N4O8S/c1-5-18-21(14-38)26(37-33(18)45)11-23-17(4)31(28(39)13-30(42)43)27(35-23)12-24-19(6-7-29(40)41)15(2)22(34-24)10-25-20(8-9-46)16(3)32(44)36-25/h5,10,12,14,16,18,20,26,34-35,38-39,46H,1,6-9,11,13H2,2-4H3,(H,36,44)(H,37,45)(H,40,41)(H,42,43)/b21-14+,25-10-,27-12-,31-28+/t16-,18?,20-,26-/m1/s1
• InChIKey: XKRBPQYOZCAMFT-WFWYYIRRSA-N
• XLogP: 2.27
• TPSA: 204.84 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2Z)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-3-ylidene]-3-hydroxypropanoic acid?

The IUPAC name of (3E)-3-[(2Z)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-3-ylidene]-3-hydroxypropanoic acid (CID 155488375) is (3E)-3-[(2Z)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-3-ylidene]-3-hydroxypropanoic acid.

What is the SMILES notation for (3E)-3-[(2Z)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-3-ylidene]-3-hydroxypropanoic acid?

The canonical SMILES for (3E)-3-[(2Z)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-3-ylidene]-3-hydroxypropanoic acid is C=CC1C(=O)N[C@H](Cc2[nH]c(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CCS)c(C)c3CCC(=O)O)/c(=C(/O)CC(=O)O)c2C)/C1=C/O.

What is the InChIKey of (3E)-3-[(2Z)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-3-ylidene]-3-hydroxypropanoic acid?

The InChIKey is XKRBPQYOZCAMFT-WFWYYIRRSA-N. The full InChI is InChI=1S/C33H40N4O8S/c1-5-18-21(14-38)26(37-33(18)45)11-23-17(4)31(28(39)13-30(42)43)27(35-23)12-24-19(6-7-29(40)41)15(2)22(34-24)10-25-20(8-9-46)16(3)32(44)36-25/h5,10,12,14,16,18,20,26,34-35,38-39,46H,1,6-9,11,13H2,2-4H3,(H,36,44)(H,37,45)(H,40,41)(H,42,43)/b21-14+,25-10-,27-12-,31-28+/t16-,18?,20-,26-/m1/s1.

What are the key properties of (3E)-3-[(2Z)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-3-ylidene]-3-hydroxypropanoic acid?

(3E)-3-[(2Z)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-3-ylidene]-3-hydroxypropanoic acid has a molecular weight of 652.77 g/mol, XLogP of 2.27, 12 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[(2Z)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-3-ylidene]-3-hydroxypropanoic acid is sourced from PubChem (CID 155488375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).