3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(5S,6R)-5-methyl-3-oxo-4-[(Z)-2-sulfanylethenyl]-1,2-diazatricyclo[3.1.0.02,6]hexan-6-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid

C33H40N5O6S2+ — CID 166606325

IUPAC3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(5S,6R)-5-methyl-3-oxo-4-[(Z)-2-sulfanylethenyl]-1,2-diazatricyclo[3.1.0.02,6]hexan-6-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]3[C@@H]3C[SH+]3)c(C)c2/C=C\C(=O)O)NC1C[C@@]12N3C(=O)C(/C=C\S)[C@]1(C)N32
InChIInChI=1S/C33H39N5O6S2/c1-15-18(5-7-27(39)40)22(34-21(15)11-24-29(26-14-46-26)17(3)30(43)36-24)12-23-19(6-8-28(41)42)16(2)25(35-23)13-33-32(4)20(9-10-45)31(44)37(33)38(32)33/h5,7,9-12,17,20,25-26,29-30,34-36,43,45H,6,8,13-14H2,1-4H3,(H,39,40)(H,41,42)/p+1/b7-5-,10-9-,23-12-,24-11-/t17-,20?,25?,26+,29-,30?,32+,33+,37?,38?/m1/s1
InChIKeyMQXHRXXHHJMRBA-BMWBFBOZSA-O
MW666.85 g/mol
LogP2.62
Rot. Bonds11

About 3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(5S,6R)-5-methyl-3-oxo-4-[(Z)-2-sulfanylethenyl]-1,2-diazatricyclo[3.1.0.02,6]hexan-6-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid

3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(5S,6R)-5-methyl-3-oxo-4-[(Z)-2-sulfanylethenyl]-1,2-diazatricyclo[3.1.0.02,6]hexan-6-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid (PubChem CID 166606325) has the molecular formula C33H40N5O6S2+ and a molecular weight of 666.85 g/mol. Its IUPAC name is 3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(5S,6R)-5-methyl-3-oxo-4-[(Z)-2-sulfanylethenyl]-1,2-diazatricyclo[3.1.0.02,6]hexan-6-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(5S,6R)-5-methyl-3-oxo-4-[(Z)-2-sulfanylethenyl]-1,2-diazatricyclo[3.1.0.02,6]hexan-6-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid
PubChem CID166606325
Molecular FormulaC33H40N5O6S2+
Molecular Weight666.85 g/mol
Exact Mass666.24
IUPAC Name3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(5S,6R)-5-methyl-3-oxo-4-[(Z)-2-sulfanylethenyl]-1,2-diazatricyclo[3.1.0.02,6]hexan-6-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]3[C@@H]3C[SH+]3)c(C)c2/C=C\C(=O)O)NC1C[C@@]12N3C(=O)C(/C=C\S)[C@]1(C)N32
InChIInChI=1S/C33H39N5O6S2/c1-15-18(5-7-27(39)40)22(34-21(15)11-24-29(26-14-46-26)17(3)30(43)36-24)12-23-19(6-8-28(41)42)16(2)25(35-23)13-33-32(4)20(9-10-45)31(44)37(33)38(32)33/h5,7,9-12,17,20,25-26,29-30,34-36,43,45H,6,8,13-14H2,1-4H3,(H,39,40)(H,41,42)/p+1/b7-5-,10-9-,23-12-,24-11-/t17-,20?,25?,26+,29-,30?,32+,33+,37?,38?/m1/s1
InChIKeyMQXHRXXHHJMRBA-BMWBFBOZSA-O
XLogP2.62
TPSA157.77 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.85
LogP ≤ 52.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(5S,6R)-5-methyl-3-oxo-4-[(Z)-2-sulfanylethenyl]-1,2-diazatricyclo[3.1.0.02,6]hexan-6-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid with MolForge

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Related Compounds

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-[(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-[(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-[(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)-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-[(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-(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-[(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-(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-[(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)-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

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(5S,6R)-5-methyl-3-oxo-4-[(Z)-2-sulfanylethenyl]-1,2-diazatricyclo[3.1.0.02,6]hexan-6-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid?
The IUPAC name of 3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(5S,6R)-5-methyl-3-oxo-4-[(Z)-2-sulfanylethenyl]-1,2-diazatricyclo[3.1.0.02,6]hexan-6-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid (CID 166606325) is 3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(5S,6R)-5-methyl-3-oxo-4-[(Z)-2-sulfanylethenyl]-1,2-diazatricyclo[3.1.0.02,6]hexan-6-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid.
What is the SMILES notation for 3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(5S,6R)-5-methyl-3-oxo-4-[(Z)-2-sulfanylethenyl]-1,2-diazatricyclo[3.1.0.02,6]hexan-6-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid?
The canonical SMILES for 3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(5S,6R)-5-methyl-3-oxo-4-[(Z)-2-sulfanylethenyl]-1,2-diazatricyclo[3.1.0.02,6]hexan-6-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]3[C@@H]3C[SH+]3)c(C)c2/C=C\C(=O)O)NC1C[C@@]12N3C(=O)C(/C=C\S)[C@]1(C)N32.
What is the InChIKey of 3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(5S,6R)-5-methyl-3-oxo-4-[(Z)-2-sulfanylethenyl]-1,2-diazatricyclo[3.1.0.02,6]hexan-6-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid?
The InChIKey is MQXHRXXHHJMRBA-BMWBFBOZSA-O. The full InChI is InChI=1S/C33H39N5O6S2/c1-15-18(5-7-27(39)40)22(34-21(15)11-24-29(26-14-46-26)17(3)30(43)36-24)12-23-19(6-8-28(41)42)16(2)25(35-23)13-33-32(4)20(9-10-45)31(44)37(33)38(32)33/h5,7,9-12,17,20,25-26,29-30,34-36,43,45H,6,8,13-14H2,1-4H3,(H,39,40)(H,41,42)/p+1/b7-5-,10-9-,23-12-,24-11-/t17-,20?,25?,26+,29-,30?,32+,33+,37?,38?/m1/s1.
What are the key properties of 3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(5S,6R)-5-methyl-3-oxo-4-[(Z)-2-sulfanylethenyl]-1,2-diazatricyclo[3.1.0.02,6]hexan-6-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid?
3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(5S,6R)-5-methyl-3-oxo-4-[(Z)-2-sulfanylethenyl]-1,2-diazatricyclo[3.1.0.02,6]hexan-6-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid has a molecular weight of 666.85 g/mol, XLogP of 2.62, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(5S,6R)-5-methyl-3-oxo-4-[(Z)-2-sulfanylethenyl]-1,2-diazatricyclo[3.1.0.02,6]hexan-6-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid is sourced from PubChem (CID 166606325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).