methyl 3-[2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate

C26H31N3O4 — CID 156594133

IUPACmethyl 3-[2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate
SMILESC=CC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]cc(C)c2CCC(=O)OC)c(CCC=O)c1C
InChIInChI=1S/C26H31N3O4/c1-6-18-17(4)26(32)29-23(18)12-21-16(3)20(8-7-11-30)24(28-21)13-22-19(15(2)14-27-22)9-10-25(31)33-5/h6,11-12,14,27-28H,1,7-10,13H2,2-5H3,(H,29,32)/b23-12-
InChIKeyOZIZMBNSUOIRFY-FMCGGJTJSA-N
MW449.55 g/mol
LogP3.76
Rot. Bonds10

About methyl 3-[2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate

methyl 3-[2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate (PubChem CID 156594133) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is methyl 3-[2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate
PubChem CID156594133
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Namemethyl 3-[2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate
SMILESC=CC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]cc(C)c2CCC(=O)OC)c(CCC=O)c1C
InChIInChI=1S/C26H31N3O4/c1-6-18-17(4)26(32)29-23(18)12-21-16(3)20(8-7-11-30)24(28-21)13-22-19(15(2)14-27-22)9-10-25(31)33-5/h6,11-12,14,27-28H,1,7-10,13H2,2-5H3,(H,29,32)/b23-12-
InChIKeyOZIZMBNSUOIRFY-FMCGGJTJSA-N
XLogP3.76
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 3-[2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate with MolForge

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Related Compounds

3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 6508737
3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;dihydrochloride
CID 127253083
3-[2-[[3-(2-carboxylatoethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoate
CID 7067843
methyl 3-[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxypropyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate
CID 102058280
2-aminopropanoic acid;3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 70180955
2-[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(2-sulfoethyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]ethanesulfonic acid
CID 59687192
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
3-[2-[[3-(2-carboxyethyl)-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-methylidenepyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 58612463
(2S,3S,4S,5R,6R)-4-[3-[2-[[3-[3-[(2S,3S,4S,5R,6R)-2-carboxylato-3,5,6-trihydroxyoxan-4-yl]oxy-3-oxopropyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,5,6-trihydroxyoxane-2-carboxylate
CID 134820174
(2S,3S,4S,5R,6R)-4-[3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,5,6-trihydroxyoxane-2-carboxylic acid
CID 134820149
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,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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate?
The IUPAC name of methyl 3-[2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate (CID 156594133) is methyl 3-[2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate is C=CC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]cc(C)c2CCC(=O)OC)c(CCC=O)c1C.
What is the InChIKey of methyl 3-[2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate?
The InChIKey is OZIZMBNSUOIRFY-FMCGGJTJSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-6-18-17(4)26(32)29-23(18)12-21-16(3)20(8-7-11-30)24(28-21)13-22-19(15(2)14-27-22)9-10-25(31)33-5/h6,11-12,14,27-28H,1,7-10,13H2,2-5H3,(H,29,32)/b23-12-.
What are the key properties of methyl 3-[2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate?
methyl 3-[2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate has a molecular weight of 449.55 g/mol, XLogP of 3.76, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate is sourced from PubChem (CID 156594133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).