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

C25H25N3O6-2 — CID 135854131

IUPAC3-[(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
SMILESC=CC1=C(C)C(/C=c2/[nH]/c(=C/c3[nH]c(O)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)=NC1=O
InChIInChI=1S/C25H27N3O6/c1-5-15-12(2)19(27-25(15)34)10-18-13(3)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)24(33)28-21/h5,10-11,26,28,33H,1,6-9H2,2-4H3,(H,29,30)(H,31,32)/p-2/b18-10+,20-11+
InChIKeyPQMUUZGBMZBJSD-BFLVDURVSA-L
MW463.49 g/mol
LogP-0.88
Rot. Bonds9

About 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

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 (PubChem CID 135854131) has the molecular formula C25H25N3O6-2 and a molecular weight of 463.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID135854131
Molecular FormulaC25H25N3O6-2
Molecular Weight463.49 g/mol
Exact Mass463.18
IUPAC Name3-[(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
SMILESC=CC1=C(C)C(/C=c2/[nH]/c(=C/c3[nH]c(O)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)=NC1=O
InChIInChI=1S/C25H27N3O6/c1-5-15-12(2)19(27-25(15)34)10-18-13(3)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)24(33)28-21/h5,10-11,26,28,33H,1,6-9H2,2-4H3,(H,29,30)(H,31,32)/p-2/b18-10+,20-11+
InChIKeyPQMUUZGBMZBJSD-BFLVDURVSA-L
XLogP-0.88
TPSA161.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

3-[(2Z,5Z)-2-[[3-(2-carboxylatoethyl)-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]propanoate
CID 25245769
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-[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-[(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-[(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
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
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
methyl 3-[(5Z)-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate
CID 11981370
methyl 3-[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methyl-3-propylpyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate
CID 174144554
methyl 3-[(2Z,5Z)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[(3E,4R)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate
CID 134864697
prop-2-enyl 3-[(2Z,5E)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[(3Z)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-3-(3-oxo-3-prop-2-enoxypropyl)-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate
CID 177494717
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC1=C(C)C(/C=c2/[nH]/c(=C/c3[nH]c(O)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)=NC1=O.
What is the InChIKey of 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?
The InChIKey is PQMUUZGBMZBJSD-BFLVDURVSA-L. The full InChI is InChI=1S/C25H27N3O6/c1-5-15-12(2)19(27-25(15)34)10-18-13(3)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)24(33)28-21/h5,10-11,26,28,33H,1,6-9H2,2-4H3,(H,29,30)(H,31,32)/p-2/b18-10+,20-11+.
What are the key properties of 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?
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 has a molecular weight of 463.49 g/mol, XLogP of -0.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135854131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).