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

C33H44N4O7S2+2 — CID 164946572

IUPAC3-[(5E)-5-[[3-(2-carboxyethyl)-5-[(R)-hydroxy-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R)-3-methyl-5-oxo-4-[(2S)-thiiran-1-ium-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)/C(=C\c2[nH]c([C@H](O)C3NC(=O)[C@H](C)[C@H]3[C@@H]3C[SH+]3)c(C)c2CCC(=O)O)NC1C[C@H]1NC(=O)C([C@H]2C[SH+]2)=C1C
InChIInChI=1S/C33H42N4O7S2/c1-13-17(5-7-25(38)39)21(34-19(13)9-20-15(3)28(24-12-46-24)33(44)36-20)10-22-18(6-8-26(40)41)14(2)29(35-22)31(42)30-27(23-11-45-23)16(4)32(43)37-30/h10,16,19-20,23-24,27,30-31,34-35,42H,5-9,11-12H2,1-4H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/p+2/b21-10+/t16-,19?,20-,23+,24-,27+,30?,31+/m1/s1
InChIKeyZAIKZUDUBZFKHC-PEOZFIJSSA-P
MW672.87 g/mol
LogP1.22
Rot. Bonds13

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

3-[(5E)-5-[[3-(2-carboxyethyl)-5-[(R)-hydroxy-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R)-3-methyl-5-oxo-4-[(2S)-thiiran-1-ium-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid (PubChem CID 164946572) has the molecular formula C33H44N4O7S2+2 and a molecular weight of 672.87 g/mol. Its IUPAC name is 3-[(5E)-5-[[3-(2-carboxyethyl)-5-[(R)-hydroxy-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R)-3-methyl-5-oxo-4-[(2S)-thiiran-1-ium-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5E)-5-[[3-(2-carboxyethyl)-5-[(R)-hydroxy-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R)-3-methyl-5-oxo-4-[(2S)-thiiran-1-ium-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid
PubChem CID164946572
Molecular FormulaC33H44N4O7S2+2
Molecular Weight672.87 g/mol
Exact Mass672.26
IUPAC Name3-[(5E)-5-[[3-(2-carboxyethyl)-5-[(R)-hydroxy-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R)-3-methyl-5-oxo-4-[(2S)-thiiran-1-ium-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)/C(=C\c2[nH]c([C@H](O)C3NC(=O)[C@H](C)[C@H]3[C@@H]3C[SH+]3)c(C)c2CCC(=O)O)NC1C[C@H]1NC(=O)C([C@H]2C[SH+]2)=C1C
InChIInChI=1S/C33H42N4O7S2/c1-13-17(5-7-25(38)39)21(34-19(13)9-20-15(3)28(24-12-46-24)33(44)36-20)10-22-18(6-8-26(40)41)14(2)29(35-22)31(42)30-27(23-11-45-23)16(4)32(43)37-30/h10,16,19-20,23-24,27,30-31,34-35,42H,5-9,11-12H2,1-4H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/p+2/b21-10+/t16-,19?,20-,23+,24-,27+,30?,31+/m1/s1
InChIKeyZAIKZUDUBZFKHC-PEOZFIJSSA-P
XLogP1.22
TPSA180.85 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.87
LogP ≤ 51.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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'}

Analyze 3-[(5E)-5-[[3-(2-carboxyethyl)-5-[(R)-hydroxy-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R)-3-methyl-5-oxo-4-[(2S)-thiiran-1-ium-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid with MolForge

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Related Compounds

3-[(5E)-5-[[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]-3-methyl-2-[[(2R)-3-methyl-5-oxo-4-[(2S)-thiiran-1-ium-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid
CID 166450939
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
3-[(5E)-5-[[3-[(E)-2-carboxyethenyl]-5-[(R)-hydroxy-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R)-3-methyl-5-oxo-4-[(2S)-thiiran-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid
CID 166451004
3-[(5Z)-5-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R)-3-methyl-5-oxo-4-[(E)-2-sulfanylethenyl]-1,2-dihydropyrrol-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid
CID 166451024
3-[(5Z)-5-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-[(1R)-2-hydroxy-1-sulfanylethyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
CID 164946541
3-[(5Z)-5-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
CID 166606292
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
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
3-[(5Z)-5-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-2-[[(3R,6R)-4-ethenyl-5-methyl-1-oxa-2,7-diazaspiro[2.4]hept-4-en-6-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
CID 166593740
3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
CID 164946526
3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-5-hydroxy-4-methylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
CID 155803855
3-[(5E)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-[(1S)-2-hydroxy-1-sulfanylethyl]-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methylidene-5-oxopyrrolidin-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
CID 164946554

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-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R)-3-methyl-5-oxo-4-[(2S)-thiiran-1-ium-2-yl]-1,2-dihydropyrrol-2-yl]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-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R)-3-methyl-5-oxo-4-[(2S)-thiiran-1-ium-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid (CID 164946572) is 3-[(5E)-5-[[3-(2-carboxyethyl)-5-[(R)-hydroxy-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R)-3-methyl-5-oxo-4-[(2S)-thiiran-1-ium-2-yl]-1,2-dihydropyrrol-2-yl]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-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R)-3-methyl-5-oxo-4-[(2S)-thiiran-1-ium-2-yl]-1,2-dihydropyrrol-2-yl]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-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R)-3-methyl-5-oxo-4-[(2S)-thiiran-1-ium-2-yl]-1,2-dihydropyrrol-2-yl]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]3[C@@H]3C[SH+]3)c(C)c2CCC(=O)O)NC1C[C@H]1NC(=O)C([C@H]2C[SH+]2)=C1C.
What is the InChIKey of 3-[(5E)-5-[[3-(2-carboxyethyl)-5-[(R)-hydroxy-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R)-3-methyl-5-oxo-4-[(2S)-thiiran-1-ium-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid?
The InChIKey is ZAIKZUDUBZFKHC-PEOZFIJSSA-P. The full InChI is InChI=1S/C33H42N4O7S2/c1-13-17(5-7-25(38)39)21(34-19(13)9-20-15(3)28(24-12-46-24)33(44)36-20)10-22-18(6-8-26(40)41)14(2)29(35-22)31(42)30-27(23-11-45-23)16(4)32(43)37-30/h10,16,19-20,23-24,27,30-31,34-35,42H,5-9,11-12H2,1-4H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/p+2/b21-10+/t16-,19?,20-,23+,24-,27+,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-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R)-3-methyl-5-oxo-4-[(2S)-thiiran-1-ium-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid?
3-[(5E)-5-[[3-(2-carboxyethyl)-5-[(R)-hydroxy-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R)-3-methyl-5-oxo-4-[(2S)-thiiran-1-ium-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid has a molecular weight of 672.87 g/mol, XLogP of 1.22, 13 rotatable bonds, 7 hydrogen bond donors, and 6 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-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R)-3-methyl-5-oxo-4-[(2S)-thiiran-1-ium-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid is sourced from PubChem (CID 164946572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).