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

C33H43N4O6S2+ — CID 166450939

IUPAC3-[(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
SMILESCC1=C(CCC(=O)O)/C(=C\c2[nH]c(/C=C3\NC(=O)[C@H](C)[C@H]3CCS)c(C)c2CCC(=O)O)NC1C[C@H]1NC(=O)C([C@H]2C[SH+]2)=C1C
InChIInChI=1S/C33H42N4O6S2/c1-15-19(5-7-29(38)39)25(34-22(15)11-24-18(4)31(28-14-45-28)33(43)36-24)13-26-20(6-8-30(40)41)16(2)23(35-26)12-27-21(9-10-44)17(3)32(42)37-27/h12-13,17,21-22,24,28,34-35,44H,5-11,14H2,1-4H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p+1/b25-13+,27-12-/t17-,21-,22?,24-,28-/m1/s1
InChIKeyPLUCRYQRWVWGTN-GUWAPCNHSA-O
MW655.86 g/mol
LogP3.28
Rot. Bonds13

About 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

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 (PubChem CID 166450939) has the molecular formula C33H43N4O6S2+ and a molecular weight of 655.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID166450939
Molecular FormulaC33H43N4O6S2+
Molecular Weight655.86 g/mol
Exact Mass655.26
IUPAC Name3-[(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
SMILESCC1=C(CCC(=O)O)/C(=C\c2[nH]c(/C=C3\NC(=O)[C@H](C)[C@H]3CCS)c(C)c2CCC(=O)O)NC1C[C@H]1NC(=O)C([C@H]2C[SH+]2)=C1C
InChIInChI=1S/C33H42N4O6S2/c1-15-19(5-7-29(38)39)25(34-22(15)11-24-18(4)31(28-14-45-28)33(43)36-24)13-26-20(6-8-30(40)41)16(2)23(35-26)12-27-21(9-10-44)17(3)32(42)37-27/h12-13,17,21-22,24,28,34-35,44H,5-11,14H2,1-4H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p+1/b25-13+,27-12-/t17-,21-,22?,24-,28-/m1/s1
InChIKeyPLUCRYQRWVWGTN-GUWAPCNHSA-O
XLogP3.28
TPSA160.62 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.86
LogP ≤ 53.28
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)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(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
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-[(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-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R,3Z)-4-[(E)-2-hydroxyethenyl]-5-oxo-3-(sulfanylmethylidene)pyrrolidin-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
CID 155803867
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
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-(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)-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-[2-[(Z)-[4-(3,3-dihydroxyprop-2-enyl)-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-5-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
CID 155488183
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(CCC(=O)O)/C(=C\c2[nH]c(/C=C3\NC(=O)[C@H](C)[C@H]3CCS)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)-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?
The InChIKey is PLUCRYQRWVWGTN-GUWAPCNHSA-O. The full InChI is InChI=1S/C33H42N4O6S2/c1-15-19(5-7-29(38)39)25(34-22(15)11-24-18(4)31(28-14-45-28)33(43)36-24)13-26-20(6-8-30(40)41)16(2)23(35-26)12-27-21(9-10-44)17(3)32(42)37-27/h12-13,17,21-22,24,28,34-35,44H,5-11,14H2,1-4H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p+1/b25-13+,27-12-/t17-,21-,22?,24-,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 655.86 g/mol, XLogP of 3.28, 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)-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 is sourced from PubChem (CID 166450939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).