3-[(2E)-2-[[3-(2-carboxyethyl)-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-1-ium-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid chloride

C33H35ClN4O6 — CID 171369778

IUPAC3-[(2E)-2-[[3-(2-carboxyethyl)-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-1-ium-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid chloride
SMILESC=CC1=C(C)C(C=c2[nH]/c(=C/c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=[NH+]C1=O.[Cl-]
InChIInChI=1S/C33H34N4O6.ClH/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26;/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41);1H/b24-13?,27-14+,28-15+;
InChIKeyOZCVSEGCSGTCIO-SHXRNTBTSA-N
MW619.12 g/mol
LogP-1.86
Rot. Bonds11

About 3-[(2E)-2-[[3-(2-carboxyethyl)-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-1-ium-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid chloride

3-[(2E)-2-[[3-(2-carboxyethyl)-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-1-ium-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid chloride (PubChem CID 171369778) has the molecular formula C33H35ClN4O6 and a molecular weight of 619.12 g/mol. Its IUPAC name is 3-[(2E)-2-[[3-(2-carboxyethyl)-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-1-ium-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid chloride.

Molecular Properties

Compound Name3-[(2E)-2-[[3-(2-carboxyethyl)-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-1-ium-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid chloride
PubChem CID171369778
Molecular FormulaC33H35ClN4O6
Molecular Weight619.12 g/mol
Exact Mass618.22
IUPAC Name3-[(2E)-2-[[3-(2-carboxyethyl)-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-1-ium-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid chloride
SMILESC=CC1=C(C)C(C=c2[nH]/c(=C/c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=[NH+]C1=O.[Cl-]
InChIInChI=1S/C33H34N4O6.ClH/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26;/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41);1H/b24-13?,27-14+,28-15+;
InChIKeyOZCVSEGCSGTCIO-SHXRNTBTSA-N
XLogP-1.86
TPSA166.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.12
LogP ≤ 5-1.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[[3-(2-carboxyethyl)-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-1-ium-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid chloride?
The IUPAC name of 3-[(2E)-2-[[3-(2-carboxyethyl)-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-1-ium-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid chloride (CID 171369778) is 3-[(2E)-2-[[3-(2-carboxyethyl)-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-1-ium-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid chloride.
What is the SMILES notation for 3-[(2E)-2-[[3-(2-carboxyethyl)-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-1-ium-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid chloride?
The canonical SMILES for 3-[(2E)-2-[[3-(2-carboxyethyl)-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-1-ium-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid chloride is C=CC1=C(C)C(C=c2[nH]/c(=C/c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=[NH+]C1=O.[Cl-].
What is the InChIKey of 3-[(2E)-2-[[3-(2-carboxyethyl)-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-1-ium-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid chloride?
The InChIKey is OZCVSEGCSGTCIO-SHXRNTBTSA-N. The full InChI is InChI=1S/C33H34N4O6.ClH/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26;/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41);1H/b24-13?,27-14+,28-15+;.
What are the key properties of 3-[(2E)-2-[[3-(2-carboxyethyl)-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-1-ium-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid chloride?
3-[(2E)-2-[[3-(2-carboxyethyl)-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-1-ium-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid chloride has a molecular weight of 619.12 g/mol, XLogP of -1.86, 11 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[[3-(2-carboxyethyl)-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-1-ium-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid chloride is sourced from PubChem (CID 171369778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).