3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-5-[(3-ethenyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid

C25H27N3O6 — CID 175863525

IUPAC3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-5-[(3-ethenyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
SMILESC=Cc1c(/C=c2/[nH]/c(=C\C3=NC(=O)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)[nH]c(O)c1C
InChIInChI=1S/C25H27N3O6/c1-5-15-13(3)24(33)27-19(15)10-18-12(2)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)25(34)28-21/h5,10-11,26-27,33H,1,6-9H2,2-4H3,(H,29,30)(H,31,32)/b18-10+,20-11-
InChIKeyFITVFHVPMOABOK-KNFYMXGFSA-N
MW465.51 g/mol
LogP2.10
Rot. Bonds9

About 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-5-[(3-ethenyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid

3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-5-[(3-ethenyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid (PubChem CID 175863525) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-5-[(3-ethenyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-5-[(3-ethenyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
PubChem CID175863525
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Name3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-5-[(3-ethenyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
SMILESC=Cc1c(/C=c2/[nH]/c(=C\C3=NC(=O)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)[nH]c(O)c1C
InChIInChI=1S/C25H27N3O6/c1-5-15-13(3)24(33)27-19(15)10-18-12(2)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)25(34)28-21/h5,10-11,26-27,33H,1,6-9H2,2-4H3,(H,29,30)(H,31,32)/b18-10+,20-11-
InChIKeyFITVFHVPMOABOK-KNFYMXGFSA-N
XLogP2.10
TPSA155.84 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-5-[(3-ethenyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid with MolForge

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Related Compounds

methyl 3-[(2Z,5E)-5-[[3-ethenyl-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate
CID 6443735
3-[5-[(Z)-[(5Z)-4-ethenyl-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-3-methylpyrrol-2-ylidene]methyl]-2-hydroxy-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 137139699
3-[(2E,5E)-2-[[3-(2-carboxylatoethyl)-5-hydroxy-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate
CID 135854131
3-[(5Z)-5-[[4-(2-carboxyethyl)-5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-2-[(3-ethyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
CID 98046493
3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
CID 24970018
3-[5-[[5-[(Z)-[(5Z)-5-[[4-(2-carboxyethyl)-3-methyl-5-oxopyrrol-2-yl]methylidene]-3-ethenyl-4-methylpyrrol-2-ylidene]methyl]-3-ethenyl-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-2-oxopyrrol-3-yl]propanoic acid
CID 165360225
3-[(2E)-2-[[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
CID 171340530
3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
CID 66588767
3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid;hydrochloride
CID 87314054
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)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid;hydron;dichloride
CID 74764765
3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)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 139033511

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-5-[(3-ethenyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-5-[(3-ethenyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid (CID 175863525) is 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-5-[(3-ethenyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-5-[(3-ethenyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-5-[(3-ethenyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid is C=Cc1c(/C=c2/[nH]/c(=C\C3=NC(=O)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)[nH]c(O)c1C.
What is the InChIKey of 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-5-[(3-ethenyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid?
The InChIKey is FITVFHVPMOABOK-KNFYMXGFSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-5-15-13(3)24(33)27-19(15)10-18-12(2)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)25(34)28-21/h5,10-11,26-27,33H,1,6-9H2,2-4H3,(H,29,30)(H,31,32)/b18-10+,20-11-.
What are the key properties of 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-5-[(3-ethenyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid?
3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-5-[(3-ethenyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid has a molecular weight of 465.51 g/mol, XLogP of 2.10, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-5-[(3-ethenyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid is sourced from PubChem (CID 175863525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).