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

C33H40N4O6S2 — CID 164946552

IUPAC3-[(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
SMILESCC1=C([C@H]2CS2)C(=O)N[C@@H]1/C=c1/[nH]/c(=C\c2[nH]c(/C=C3\NC(O)[C@H](C)[C@H]3[C@H](C)S)c(C)c2/C=C\C(=O)O)c(CCC(=O)O)c1C
InChIInChI=1S/C33H40N4O6S2/c1-14-19(6-8-28(38)39)24(34-21(14)10-23-16(3)31(27-13-45-27)33(43)36-23)12-25-20(7-9-29(40)41)15(2)22(35-25)11-26-30(18(5)44)17(4)32(42)37-26/h7,9-12,17-18,23,27,30,32,34-35,37,42,44H,6,8,13H2,1-5H3,(H,36,43)(H,38,39)(H,40,41)/b9-7-,21-10+,24-12-,26-11-/t17-,18+,23-,27-,30+,32?/m1/s1
InChIKeyJGQRDOJZAOFBNW-ZTMSSKBGSA-N
MW652.84 g/mol
LogP2.45
Rot. Bonds10

About 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

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 (PubChem CID 164946552) has the molecular formula C33H40N4O6S2 and a molecular weight of 652.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID164946552
Molecular FormulaC33H40N4O6S2
Molecular Weight652.84 g/mol
Exact Mass652.24
IUPAC Name3-[(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
SMILESCC1=C([C@H]2CS2)C(=O)N[C@@H]1/C=c1/[nH]/c(=C\c2[nH]c(/C=C3\NC(O)[C@H](C)[C@H]3[C@H](C)S)c(C)c2/C=C\C(=O)O)c(CCC(=O)O)c1C
InChIInChI=1S/C33H40N4O6S2/c1-14-19(6-8-28(38)39)24(34-21(14)10-23-16(3)31(27-13-45-27)33(43)36-23)12-25-20(7-9-29(40)41)15(2)22(35-25)11-26-30(18(5)44)17(4)32(42)37-26/h7,9-12,17-18,23,27,30,32,34-35,37,42,44H,6,8,13H2,1-5H3,(H,36,43)(H,38,39)(H,40,41)/b9-7-,21-10+,24-12-,26-11-/t17-,18+,23-,27-,30+,32?/m1/s1
InChIKeyJGQRDOJZAOFBNW-ZTMSSKBGSA-N
XLogP2.45
TPSA167.54 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C([C@H]2CS2)C(=O)N[C@@H]1/C=c1/[nH]/c(=C\c2[nH]c(/C=C3\NC(O)[C@H](C)[C@H]3[C@H](C)S)c(C)c2/C=C\C(=O)O)c(CCC(=O)O)c1C.
What is the InChIKey of 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?
The InChIKey is JGQRDOJZAOFBNW-ZTMSSKBGSA-N. The full InChI is InChI=1S/C33H40N4O6S2/c1-14-19(6-8-28(38)39)24(34-21(14)10-23-16(3)31(27-13-45-27)33(43)36-23)12-25-20(7-9-29(40)41)15(2)22(35-25)11-26-30(18(5)44)17(4)32(42)37-26/h7,9-12,17-18,23,27,30,32,34-35,37,42,44H,6,8,13H2,1-5H3,(H,36,43)(H,38,39)(H,40,41)/b9-7-,21-10+,24-12-,26-11-/t17-,18+,23-,27-,30+,32?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 652.84 g/mol, XLogP of 2.45, 10 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-[(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 is sourced from PubChem (CID 164946552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).