3-[2-[(E)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2S,3R,5R)-2,4-dimethyl-7-oxo-1-thionia-6-azaspiro[2.4]heptan-5-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid

C33H43N4O6S2+ — CID 155488455

IUPAC3-[2-[(E)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2S,3R,5R)-2,4-dimethyl-7-oxo-1-thionia-6-azaspiro[2.4]heptan-5-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCc1c(/C=C2\NC(=O)[C@H](C)[C@H]2CCS)[nH]c(/C=c2/[nH]c(C[C@H]3NC(=O)[C@]4([SH+][C@H]4C)C3C)c(C)/c2=C/CC(=O)O)c1CCC(=O)O
InChIInChI=1S/C33H42N4O6S2/c1-15-20(6-8-29(38)39)26(34-23(15)12-25-18(4)33(19(5)45-33)32(43)37-25)14-27-21(7-9-30(40)41)16(2)24(35-27)13-28-22(10-11-44)17(3)31(42)36-28/h6,13-14,17-19,22,25,34-35,44H,7-12H2,1-5H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/p+1/b20-6-,26-14+,28-13-/t17-,18?,19+,22-,25-,33+/m1/s1
InChIKeyDWIYYUVVJRZUSS-JLXHNMFVSA-O
MW655.86 g/mol
LogP1.74
Rot. Bonds11

About 3-[2-[(E)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2S,3R,5R)-2,4-dimethyl-7-oxo-1-thionia-6-azaspiro[2.4]heptan-5-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid

3-[2-[(E)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2S,3R,5R)-2,4-dimethyl-7-oxo-1-thionia-6-azaspiro[2.4]heptan-5-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid (PubChem CID 155488455) has the molecular formula C33H43N4O6S2+ and a molecular weight of 655.86 g/mol. Its IUPAC name is 3-[2-[(E)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2S,3R,5R)-2,4-dimethyl-7-oxo-1-thionia-6-azaspiro[2.4]heptan-5-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(E)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2S,3R,5R)-2,4-dimethyl-7-oxo-1-thionia-6-azaspiro[2.4]heptan-5-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
PubChem CID155488455
Molecular FormulaC33H43N4O6S2+
Molecular Weight655.86 g/mol
Exact Mass655.26
IUPAC Name3-[2-[(E)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2S,3R,5R)-2,4-dimethyl-7-oxo-1-thionia-6-azaspiro[2.4]heptan-5-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCc1c(/C=C2\NC(=O)[C@H](C)[C@H]2CCS)[nH]c(/C=c2/[nH]c(C[C@H]3NC(=O)[C@]4([SH+][C@H]4C)C3C)c(C)/c2=C/CC(=O)O)c1CCC(=O)O
InChIInChI=1S/C33H42N4O6S2/c1-15-20(6-8-29(38)39)26(34-23(15)12-25-18(4)33(19(5)45-33)32(43)37-25)14-27-21(7-9-30(40)41)16(2)24(35-27)13-28-22(10-11-44)17(3)31(42)36-28/h6,13-14,17-19,22,25,34-35,44H,7-12H2,1-5H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/p+1/b20-6-,26-14+,28-13-/t17-,18?,19+,22-,25-,33+/m1/s1
InChIKeyDWIYYUVVJRZUSS-JLXHNMFVSA-O
XLogP1.74
TPSA164.38 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.86
LogP ≤ 51.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[(E)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2S,3R,5R)-2,4-dimethyl-7-oxo-1-thionia-6-azaspiro[2.4]heptan-5-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid with MolForge

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Related Compounds

3-[2-[(Z)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-[(E)-2-hydroxyethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
CID 166593746
(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-[(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-[2-[(Z)-[(3E)-3-(2-carboxyethylidene)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 155488166
3-[2-[(Z)-[(3E)-3-(3,3-dihydroxyprop-2-enylidene)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R,5R)-4-methyl-5-(2-sulfanylethyl)-1-oxa-2,7-diazaspiro[2.4]heptan-6-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
CID 155488518
3-[2-[(Z)-[(3E)-3-(2-carboxyethylidene)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-5-[(S)-[(2S)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]-hydroxymethyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 155488353
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
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-[2-[[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-4-methyl-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
CID 166450945
3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
CID 164946526
3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3S,7R)-4-ethyl-5-hydroxy-1-oxa-6-azaspiro[2.4]hept-4-en-7-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 155803906
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2S,3R,5R)-2,4-dimethyl-7-oxo-1-thionia-6-azaspiro[2.4]heptan-5-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[2-[(E)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2S,3R,5R)-2,4-dimethyl-7-oxo-1-thionia-6-azaspiro[2.4]heptan-5-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid (CID 155488455) is 3-[2-[(E)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2S,3R,5R)-2,4-dimethyl-7-oxo-1-thionia-6-azaspiro[2.4]heptan-5-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(E)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2S,3R,5R)-2,4-dimethyl-7-oxo-1-thionia-6-azaspiro[2.4]heptan-5-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[(E)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2S,3R,5R)-2,4-dimethyl-7-oxo-1-thionia-6-azaspiro[2.4]heptan-5-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid is Cc1c(/C=C2\NC(=O)[C@H](C)[C@H]2CCS)[nH]c(/C=c2/[nH]c(C[C@H]3NC(=O)[C@]4([SH+][C@H]4C)C3C)c(C)/c2=C/CC(=O)O)c1CCC(=O)O.
What is the InChIKey of 3-[2-[(E)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2S,3R,5R)-2,4-dimethyl-7-oxo-1-thionia-6-azaspiro[2.4]heptan-5-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is DWIYYUVVJRZUSS-JLXHNMFVSA-O. The full InChI is InChI=1S/C33H42N4O6S2/c1-15-20(6-8-29(38)39)26(34-23(15)12-25-18(4)33(19(5)45-33)32(43)37-25)14-27-21(7-9-30(40)41)16(2)24(35-27)13-28-22(10-11-44)17(3)31(42)36-28/h6,13-14,17-19,22,25,34-35,44H,7-12H2,1-5H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/p+1/b20-6-,26-14+,28-13-/t17-,18?,19+,22-,25-,33+/m1/s1.
What are the key properties of 3-[2-[(E)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2S,3R,5R)-2,4-dimethyl-7-oxo-1-thionia-6-azaspiro[2.4]heptan-5-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid?
3-[2-[(E)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2S,3R,5R)-2,4-dimethyl-7-oxo-1-thionia-6-azaspiro[2.4]heptan-5-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 655.86 g/mol, XLogP of 1.74, 11 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2S,3R,5R)-2,4-dimethyl-7-oxo-1-thionia-6-azaspiro[2.4]heptan-5-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 155488455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).