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

C33H40N4O7S2 — CID 155488413

IUPAC3-[(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
SMILESCc1c([C@H](O)C2NC(=O)[C@H](C)[C@H]2CCS)[nH]c(/C=c2\[nH]/c(=C/[C@H]3NC(=O)/C(=C4\CS4)C3C)c(C)c2CCC(=O)O)c1/C=C\C(=O)O
InChIInChI=1S/C33H40N4O7S2/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/h6,8,11-12,16-17,20,22,30-31,34-35,42,45H,5,7,9-10,13H2,1-4H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/b8-6-,21-11+,23-12-,28-25+/t16-,17?,20-,22-,30?,31+/m1/s1
InChIKeyXXGWAYIAGJAJLW-SXXMXWFQSA-N
MW668.84 g/mol
LogP1.92
Rot. Bonds11

About 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

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 (PubChem CID 155488413) has the molecular formula C33H40N4O7S2 and a molecular weight of 668.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID155488413
Molecular FormulaC33H40N4O7S2
Molecular Weight668.84 g/mol
Exact Mass668.23
IUPAC Name3-[(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
SMILESCc1c([C@H](O)C2NC(=O)[C@H](C)[C@H]2CCS)[nH]c(/C=c2\[nH]/c(=C/[C@H]3NC(=O)/C(=C4\CS4)C3C)c(C)c2CCC(=O)O)c1/C=C\C(=O)O
InChIInChI=1S/C33H40N4O7S2/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/h6,8,11-12,16-17,20,22,30-31,34-35,42,45H,5,7,9-10,13H2,1-4H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/b8-6-,21-11+,23-12-,28-25+/t16-,17?,20-,22-,30?,31+/m1/s1
InChIKeyXXGWAYIAGJAJLW-SXXMXWFQSA-N
XLogP1.92
TPSA184.61 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.84
LogP ≤ 51.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

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-[(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-[(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-[(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-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrolidin-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
CID 57143286
3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[[(2S)-4-methyl-5-oxo-3-[(2S)-thiiran-2-yl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid
CID 155488329
3-[(5S)-2-[(E)-[(5E)-3-[(E)-2-carboxyethenyl]-5-[[(2S)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(1-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1,6-diazabicyclo[3.1.0]hex-2-en-3-yl]propanoic acid
CID 155488467
3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid
CID 166450957
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
5-[(Z)-[(5E)-4-(2-carboxyethyl)-5-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methylpyrrol-2-ylidene]methyl]-4-ethenyl-3-methyl-1H-pyrrol-2-olate
CID 71571528
3-[(2Z,5E)-2-[[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]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid
CID 155488162
3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3E)-4-methyl-5-oxo-3-(2-sulfanylethylidene)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(1R)-1-sulfanylethyl]-1,2-dihydropyrrol-2-yl]methylidene]pyrrol-3-yl]propanoic acid
CID 162540439

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c([C@H](O)C2NC(=O)[C@H](C)[C@H]2CCS)[nH]c(/C=c2\[nH]/c(=C/[C@H]3NC(=O)/C(=C4\CS4)C3C)c(C)c2CCC(=O)O)c1/C=C\C(=O)O.
What is the InChIKey of 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?
The InChIKey is XXGWAYIAGJAJLW-SXXMXWFQSA-N. The full InChI is InChI=1S/C33H40N4O7S2/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/h6,8,11-12,16-17,20,22,30-31,34-35,42,45H,5,7,9-10,13H2,1-4H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/b8-6-,21-11+,23-12-,28-25+/t16-,17?,20-,22-,30?,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 668.84 g/mol, XLogP of 1.92, 11 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155488413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).