3-[(2E,5E)-2-[[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]-5-[[(3R,5E,6R)-4-ethenyl-5-(hydroxymethylidene)-1-oxa-2,7-diazaspiro[2.4]heptan-6-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid

C33H40N5O7S+ — CID 155488215

IUPAC3-[(2E,5E)-2-[[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]-5-[[(3R,5E,6R)-4-ethenyl-5-(hydroxymethylidene)-1-oxa-2,7-diazaspiro[2.4]heptan-6-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid
SMILESC=CC1/C(=C\O)[C@@H](/C=c2/[nH]/c(=C/c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4[C@@H]4C[SH+]4)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)N[C@@]12NO2
InChIInChI=1S/C33H39N5O7S/c1-5-21-20(13-39)26(37-33(21)38-45-33)10-22-15(2)18(6-8-29(40)41)24(34-22)12-25-19(7-9-30(42)43)16(3)23(35-25)11-27-31(28-14-46-28)17(4)32(44)36-27/h5,10-13,17,21,26,28,31,34-35,37-39H,1,6-9,14H2,2-4H3,(H,36,44)(H,40,41)(H,42,43)/p+1/b20-13+,22-10+,24-12+,27-11-/t17-,21?,26-,28+,31-,33-/m1/s1
InChIKeyJAWRMWJUYMBZSG-UUEMXGPESA-O
MW650.78 g/mol
LogP0.93
Rot. Bonds11

About 3-[(2E,5E)-2-[[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]-5-[[(3R,5E,6R)-4-ethenyl-5-(hydroxymethylidene)-1-oxa-2,7-diazaspiro[2.4]heptan-6-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid

3-[(2E,5E)-2-[[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]-5-[[(3R,5E,6R)-4-ethenyl-5-(hydroxymethylidene)-1-oxa-2,7-diazaspiro[2.4]heptan-6-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid (PubChem CID 155488215) has the molecular formula C33H40N5O7S+ and a molecular weight of 650.78 g/mol. Its IUPAC name is 3-[(2E,5E)-2-[[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]-5-[[(3R,5E,6R)-4-ethenyl-5-(hydroxymethylidene)-1-oxa-2,7-diazaspiro[2.4]heptan-6-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2E,5E)-2-[[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]-5-[[(3R,5E,6R)-4-ethenyl-5-(hydroxymethylidene)-1-oxa-2,7-diazaspiro[2.4]heptan-6-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid
PubChem CID155488215
Molecular FormulaC33H40N5O7S+
Molecular Weight650.78 g/mol
Exact Mass650.26
IUPAC Name3-[(2E,5E)-2-[[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]-5-[[(3R,5E,6R)-4-ethenyl-5-(hydroxymethylidene)-1-oxa-2,7-diazaspiro[2.4]heptan-6-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid
SMILESC=CC1/C(=C\O)[C@@H](/C=c2/[nH]/c(=C/c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4[C@@H]4C[SH+]4)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)N[C@@]12NO2
InChIInChI=1S/C33H39N5O7S/c1-5-21-20(13-39)26(37-33(21)38-45-33)10-22-15(2)18(6-8-29(40)41)24(34-22)12-25-19(7-9-30(42)43)16(3)23(35-25)11-27-31(28-14-46-28)17(4)32(44)36-27/h5,10-13,17,21,26,28,31,34-35,37-39H,1,6-9,14H2,2-4H3,(H,36,44)(H,40,41)(H,42,43)/p+1/b20-13+,22-10+,24-12+,27-11-/t17-,21?,26-,28+,31-,33-/m1/s1
InChIKeyJAWRMWJUYMBZSG-UUEMXGPESA-O
XLogP0.93
TPSA202.01 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 50.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[(2E,5E)-2-[[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]-5-[[(3R,5E,6R)-4-ethenyl-5-(hydroxymethylidene)-1-oxa-2,7-diazaspiro[2.4]heptan-6-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid with MolForge

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Related Compounds

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-[(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-(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)-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-[2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-[2-(3-hydroxydioxiran-3-yl)ethyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
CID 164946634
3-[5-[[(2R)-4-[(E)-2-aminoethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[[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]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 155488095
3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-[(4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
CID 177407906
(3E)-3-[(2E,5S)-5-amino-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3S)-4-ethenyl-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-ylidene]-3-hydroxypropanoic acid
CID 166451068
(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
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
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-[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

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,5E)-2-[[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]-5-[[(3R,5E,6R)-4-ethenyl-5-(hydroxymethylidene)-1-oxa-2,7-diazaspiro[2.4]heptan-6-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[(2E,5E)-2-[[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]-5-[[(3R,5E,6R)-4-ethenyl-5-(hydroxymethylidene)-1-oxa-2,7-diazaspiro[2.4]heptan-6-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid (CID 155488215) is 3-[(2E,5E)-2-[[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]-5-[[(3R,5E,6R)-4-ethenyl-5-(hydroxymethylidene)-1-oxa-2,7-diazaspiro[2.4]heptan-6-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[(2E,5E)-2-[[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]-5-[[(3R,5E,6R)-4-ethenyl-5-(hydroxymethylidene)-1-oxa-2,7-diazaspiro[2.4]heptan-6-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[(2E,5E)-2-[[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]-5-[[(3R,5E,6R)-4-ethenyl-5-(hydroxymethylidene)-1-oxa-2,7-diazaspiro[2.4]heptan-6-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid is C=CC1/C(=C\O)[C@@H](/C=c2/[nH]/c(=C/c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4[C@@H]4C[SH+]4)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)N[C@@]12NO2.
What is the InChIKey of 3-[(2E,5E)-2-[[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]-5-[[(3R,5E,6R)-4-ethenyl-5-(hydroxymethylidene)-1-oxa-2,7-diazaspiro[2.4]heptan-6-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid?
The InChIKey is JAWRMWJUYMBZSG-UUEMXGPESA-O. The full InChI is InChI=1S/C33H39N5O7S/c1-5-21-20(13-39)26(37-33(21)38-45-33)10-22-15(2)18(6-8-29(40)41)24(34-22)12-25-19(7-9-30(42)43)16(3)23(35-25)11-27-31(28-14-46-28)17(4)32(44)36-27/h5,10-13,17,21,26,28,31,34-35,37-39H,1,6-9,14H2,2-4H3,(H,36,44)(H,40,41)(H,42,43)/p+1/b20-13+,22-10+,24-12+,27-11-/t17-,21?,26-,28+,31-,33-/m1/s1.
What are the key properties of 3-[(2E,5E)-2-[[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]-5-[[(3R,5E,6R)-4-ethenyl-5-(hydroxymethylidene)-1-oxa-2,7-diazaspiro[2.4]heptan-6-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid?
3-[(2E,5E)-2-[[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]-5-[[(3R,5E,6R)-4-ethenyl-5-(hydroxymethylidene)-1-oxa-2,7-diazaspiro[2.4]heptan-6-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid has a molecular weight of 650.78 g/mol, XLogP of 0.93, 11 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,5E)-2-[[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]-5-[[(3R,5E,6R)-4-ethenyl-5-(hydroxymethylidene)-1-oxa-2,7-diazaspiro[2.4]heptan-6-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid is sourced from PubChem (CID 155488215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).