3-[(5Z)-5-[[3-[2-(2,4-dioxabicyclo[1.1.0]butan-1-yl)ethyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methylidene-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid

C34H41N4O6S+ — CID 166450952

About 3-[(5Z)-5-[[3-[2-(2,4-dioxabicyclo[1.1.0]butan-1-yl)ethyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methylidene-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid

3-[(5Z)-5-[[3-[2-(2,4-dioxabicyclo[1.1.0]butan-1-yl)ethyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methylidene-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid (PubChem CID 166450952) has the molecular formula C34H41N4O6S+ and a molecular weight of 633.79 g/mol. Its IUPAC name is 3-[(5Z)-5-[[3-[2-(2,4-dioxabicyclo[1.1.0]butan-1-yl)ethyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methylidene-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[[3-[2-(2,4-dioxabicyclo[1.1.0]butan-1-yl)ethyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methylidene-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
• PubChem CID: 166450952
• Molecular Formula: C34H41N4O6S+
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.27
• IUPAC Name: 3-[(5Z)-5-[[3-[2-(2,4-dioxabicyclo[1.1.0]butan-1-yl)ethyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methylidene-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
• SMILES: C=CC1=C(O)N[C@H](CC2N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4[C@H]4C[SH+]4)c(C)c3CCC34OC3O4)C(CCC(=O)O)=C2C)C1=C
• InChI: InChI=1S/C34H40N4O6S/c1-6-19-15(2)24(37-32(19)42)11-22-16(3)20(7-8-29(39)40)25(35-22)13-26-21(9-10-34-33(43-34)44-34)17(4)23(36-26)12-27-30(28-14-45-28)18(5)31(41)38-27/h6,12-13,18,22,24,28,30,33,35-37,42H,1-2,7-11,14H2,3-5H3,(H,38,41)(H,39,40)/p+1/b25-13-,27-12-/t18-,22?,24-,28-,30-,33?,34?/m1/s1
• InChIKey: RRDRFKWORDHBOQ-JSIOSRFGSA-O
• XLogP: 3.63
• TPSA: 151.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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-[(5Z)-5-[[3-[2-(2,4-dioxabicyclo[1.1.0]butan-1-yl)ethyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methylidene-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid?

The IUPAC name of 3-[(5Z)-5-[[3-[2-(2,4-dioxabicyclo[1.1.0]butan-1-yl)ethyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methylidene-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid (CID 166450952) is 3-[(5Z)-5-[[3-[2-(2,4-dioxabicyclo[1.1.0]butan-1-yl)ethyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methylidene-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid.

What is the SMILES notation for 3-[(5Z)-5-[[3-[2-(2,4-dioxabicyclo[1.1.0]butan-1-yl)ethyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methylidene-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid?

The canonical SMILES for 3-[(5Z)-5-[[3-[2-(2,4-dioxabicyclo[1.1.0]butan-1-yl)ethyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methylidene-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid is C=CC1=C(O)N[C@H](CC2N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4[C@H]4C[SH+]4)c(C)c3CCC34OC3O4)C(CCC(=O)O)=C2C)C1=C.

What is the InChIKey of 3-[(5Z)-5-[[3-[2-(2,4-dioxabicyclo[1.1.0]butan-1-yl)ethyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methylidene-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid?

The InChIKey is RRDRFKWORDHBOQ-JSIOSRFGSA-O. The full InChI is InChI=1S/C34H40N4O6S/c1-6-19-15(2)24(37-32(19)42)11-22-16(3)20(7-8-29(39)40)25(35-22)13-26-21(9-10-34-33(43-34)44-34)17(4)23(36-26)12-27-30(28-14-45-28)18(5)31(41)38-27/h6,12-13,18,22,24,28,30,33,35-37,42H,1-2,7-11,14H2,3-5H3,(H,38,41)(H,39,40)/p+1/b25-13-,27-12-/t18-,22?,24-,28-,30-,33?,34?/m1/s1.

What are the key properties of 3-[(5Z)-5-[[3-[2-(2,4-dioxabicyclo[1.1.0]butan-1-yl)ethyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methylidene-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid?

3-[(5Z)-5-[[3-[2-(2,4-dioxabicyclo[1.1.0]butan-1-yl)ethyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methylidene-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid has a molecular weight of 633.79 g/mol, XLogP of 3.63, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[[3-[2-(2,4-dioxabicyclo[1.1.0]butan-1-yl)ethyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methylidene-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid is sourced from PubChem (CID 166450952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).