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

C33H42N4O7S2 — CID 166451004

IUPAC3-[(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
SMILESCC1=C(CCC(=O)O)/C(=C\c2[nH]c([C@H](O)C3NC(=O)[C@H](C)[C@H]3CCS)c(C)c2/C=C/C(=O)O)NC1C[C@H]1NC(=O)C([C@H]2CS2)=C1C
InChIInChI=1S/C33H42N4O7S2/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/h6,8,12,16,20-22,25,30-31,34-35,42,45H,5,7,9-11,13H2,1-4H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/b8-6+,23-12+/t16-,20-,21?,22-,25-,30?,31+/m1/s1
InChIKeyYOWPNSKYNZYVML-AOHAAMFBSA-N
MW670.85 g/mol
LogP3.34
Rot. Bonds13

About 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

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 (PubChem CID 166451004) has the molecular formula C33H42N4O7S2 and a molecular weight of 670.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID166451004
Molecular FormulaC33H42N4O7S2
Molecular Weight670.85 g/mol
Exact Mass670.25
IUPAC Name3-[(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
SMILESCC1=C(CCC(=O)O)/C(=C\c2[nH]c([C@H](O)C3NC(=O)[C@H](C)[C@H]3CCS)c(C)c2/C=C/C(=O)O)NC1C[C@H]1NC(=O)C([C@H]2CS2)=C1C
InChIInChI=1S/C33H42N4O7S2/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/h6,8,12,16,20-22,25,30-31,34-35,42,45H,5,7,9-11,13H2,1-4H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/b8-6+,23-12+/t16-,20-,21?,22-,25-,30?,31+/m1/s1
InChIKeyYOWPNSKYNZYVML-AOHAAMFBSA-N
XLogP3.34
TPSA180.85 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.85
LogP ≤ 53.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[(2Z,5E)-2-[[3-[(Z)-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]-4-methyl-5-[[(2S,4E)-3-methyl-5-oxo-4-(thiiran-2-ylidene)pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid
CID 155488413
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-[(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-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2R,4Z)-3-methyl-5-oxo-4-(2-sulfanylethylidene)pyrrolidin-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid
CID 155488167
3-[(2E,5E)-2-[[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]-4-methyl-5-[[(2S,4E)-3-methyl-5-oxo-4-(2-sulfanylethylidene)pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid
CID 166451065
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-[(2Z,5E)-2-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(2S)-thiiran-2-yl]-1,2-dihydropyrrol-2-yl]methylidene]pyrrol-3-yl]propanoic acid
CID 164946552
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-[(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-[(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)-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(CCC(=O)O)/C(=C\c2[nH]c([C@H](O)C3NC(=O)[C@H](C)[C@H]3CCS)c(C)c2/C=C/C(=O)O)NC1C[C@H]1NC(=O)C([C@H]2CS2)=C1C.
What is the InChIKey of 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?
The InChIKey is YOWPNSKYNZYVML-AOHAAMFBSA-N. The full InChI is InChI=1S/C33H42N4O7S2/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/h6,8,12,16,20-22,25,30-31,34-35,42,45H,5,7,9-11,13H2,1-4H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/b8-6+,23-12+/t16-,20-,21?,22-,25-,30?,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 670.85 g/mol, XLogP of 3.34, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166451004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).