3-[2-[[5-[[3-(3-acetyloxypropyl)-4-methyl-5-(oxomethylidene)pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-(oxomethylidene)pyrrol-3-yl]propyl acetate

C32H39N3O6 — CID 139991439

IUPAC3-[2-[[5-[[3-(3-acetyloxypropyl)-4-methyl-5-(oxomethylidene)pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-(oxomethylidene)pyrrol-3-yl]propyl acetate
SMILESCCc1c(CC2=NC(=C=O)C(C)=C2CCCOC(C)=O)[nH]c(CC2=NC(=C=O)C(C)=C2CCCOC(C)=O)c1CC
InChIInChI=1S/C32H39N3O6/c1-7-23-24(8-2)28(16-30-26(12-10-14-41-22(6)39)20(4)32(18-37)35-30)33-27(23)15-29-25(11-9-13-40-21(5)38)19(3)31(17-36)34-29/h33H,7-16H2,1-6H3
InChIKeyMEEJZGDHZAZBGA-UHFFFAOYSA-N
MW561.68 g/mol
LogP4.88
Rot. Bonds14

About 3-[2-[[5-[[3-(3-acetyloxypropyl)-4-methyl-5-(oxomethylidene)pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-(oxomethylidene)pyrrol-3-yl]propyl acetate

3-[2-[[5-[[3-(3-acetyloxypropyl)-4-methyl-5-(oxomethylidene)pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-(oxomethylidene)pyrrol-3-yl]propyl acetate (PubChem CID 139991439) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is 3-[2-[[5-[[3-(3-acetyloxypropyl)-4-methyl-5-(oxomethylidene)pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-(oxomethylidene)pyrrol-3-yl]propyl acetate.

Molecular Properties

Compound Name3-[2-[[5-[[3-(3-acetyloxypropyl)-4-methyl-5-(oxomethylidene)pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-(oxomethylidene)pyrrol-3-yl]propyl acetate
PubChem CID139991439
Molecular FormulaC32H39N3O6
Molecular Weight561.68 g/mol
Exact Mass561.28
IUPAC Name3-[2-[[5-[[3-(3-acetyloxypropyl)-4-methyl-5-(oxomethylidene)pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-(oxomethylidene)pyrrol-3-yl]propyl acetate
SMILESCCc1c(CC2=NC(=C=O)C(C)=C2CCCOC(C)=O)[nH]c(CC2=NC(=C=O)C(C)=C2CCCOC(C)=O)c1CC
InChIInChI=1S/C32H39N3O6/c1-7-23-24(8-2)28(16-30-26(12-10-14-41-22(6)39)20(4)32(18-37)35-30)33-27(23)15-29-25(11-9-13-40-21(5)38)19(3)31(17-36)34-29/h33H,7-16H2,1-6H3
InChIKeyMEEJZGDHZAZBGA-UHFFFAOYSA-N
XLogP4.88
TPSA127.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3R,4R)-3-ethyl-4-methyl-5-oxo-3,4-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 155803799
14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl acetate
CID 170990166
3-[18-(3-acetyloxypropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propyl acetate;cobalt(2+)
CID 59921652
10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl acetate
CID 11090205
3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3S,4S)-3-ethyl-4-methyl-5-oxo-4-sulfanylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 171902234
2-acetyloxyethyl acetate;hexane
CID 137406148
11-acetyloxyundecyl acetate
CID 87784419
CID 159328585
CID 159328585
CID 159701402
CID 159701402
CID 87429945
CID 87429945
3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[[4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 5326985
butane-1,4-diol;butyl acetate
CID 87703873

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-[[3-(3-acetyloxypropyl)-4-methyl-5-(oxomethylidene)pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-(oxomethylidene)pyrrol-3-yl]propyl acetate?
The IUPAC name of 3-[2-[[5-[[3-(3-acetyloxypropyl)-4-methyl-5-(oxomethylidene)pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-(oxomethylidene)pyrrol-3-yl]propyl acetate (CID 139991439) is 3-[2-[[5-[[3-(3-acetyloxypropyl)-4-methyl-5-(oxomethylidene)pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-(oxomethylidene)pyrrol-3-yl]propyl acetate.
What is the SMILES notation for 3-[2-[[5-[[3-(3-acetyloxypropyl)-4-methyl-5-(oxomethylidene)pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-(oxomethylidene)pyrrol-3-yl]propyl acetate?
The canonical SMILES for 3-[2-[[5-[[3-(3-acetyloxypropyl)-4-methyl-5-(oxomethylidene)pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-(oxomethylidene)pyrrol-3-yl]propyl acetate is CCc1c(CC2=NC(=C=O)C(C)=C2CCCOC(C)=O)[nH]c(CC2=NC(=C=O)C(C)=C2CCCOC(C)=O)c1CC.
What is the InChIKey of 3-[2-[[5-[[3-(3-acetyloxypropyl)-4-methyl-5-(oxomethylidene)pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-(oxomethylidene)pyrrol-3-yl]propyl acetate?
The InChIKey is MEEJZGDHZAZBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-7-23-24(8-2)28(16-30-26(12-10-14-41-22(6)39)20(4)32(18-37)35-30)33-27(23)15-29-25(11-9-13-40-21(5)38)19(3)31(17-36)34-29/h33H,7-16H2,1-6H3.
What are the key properties of 3-[2-[[5-[[3-(3-acetyloxypropyl)-4-methyl-5-(oxomethylidene)pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-(oxomethylidene)pyrrol-3-yl]propyl acetate?
3-[2-[[5-[[3-(3-acetyloxypropyl)-4-methyl-5-(oxomethylidene)pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-(oxomethylidene)pyrrol-3-yl]propyl acetate has a molecular weight of 561.68 g/mol, XLogP of 4.88, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-[[3-(3-acetyloxypropyl)-4-methyl-5-(oxomethylidene)pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-(oxomethylidene)pyrrol-3-yl]propyl acetate is sourced from PubChem (CID 139991439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).