methyl 3-[5-acetyl-2-[2-[[3-ethyl-5-[(3-ethyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate

C35H40N4O5 — CID 5250046

IUPACmethyl 3-[5-acetyl-2-[2-[[3-ethyl-5-[(3-ethyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate
SMILESCCC1=C(C)C(=O)N=C1C=c1[nH]c(=Cc2[nH]c3c(c2C)C(=O)CC3=C2N=C(C(C)=O)C(C)C2CCC(=O)OC)c(CC)c1C
InChIInChI=1S/C35H40N4O5/c1-9-21-16(3)25(14-28-22(10-2)18(5)35(43)38-28)36-27(21)15-26-19(6)31-29(41)13-24(34(31)37-26)33-23(11-12-30(42)44-8)17(4)32(39-33)20(7)40/h14-15,17,23,36-37H,9-13H2,1-8H3
InChIKeyNPAFULASAHETQQ-UHFFFAOYSA-N
MW596.73 g/mol
LogP4.39
Rot. Bonds8

About methyl 3-[5-acetyl-2-[2-[[3-ethyl-5-[(3-ethyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate

methyl 3-[5-acetyl-2-[2-[[3-ethyl-5-[(3-ethyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate (PubChem CID 5250046) has the molecular formula C35H40N4O5 and a molecular weight of 596.73 g/mol. Its IUPAC name is methyl 3-[5-acetyl-2-[2-[[3-ethyl-5-[(3-ethyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-acetyl-2-[2-[[3-ethyl-5-[(3-ethyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate
PubChem CID5250046
Molecular FormulaC35H40N4O5
Molecular Weight596.73 g/mol
Exact Mass596.30
IUPAC Namemethyl 3-[5-acetyl-2-[2-[[3-ethyl-5-[(3-ethyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate
SMILESCCC1=C(C)C(=O)N=C1C=c1[nH]c(=Cc2[nH]c3c(c2C)C(=O)CC3=C2N=C(C(C)=O)C(C)C2CCC(=O)OC)c(CC)c1C
InChIInChI=1S/C35H40N4O5/c1-9-21-16(3)25(14-28-22(10-2)18(5)35(43)38-28)36-27(21)15-26-19(6)31-29(41)13-24(34(31)37-26)33-23(11-12-30(42)44-8)17(4)32(39-33)20(7)40/h14-15,17,23,36-37H,9-13H2,1-8H3
InChIKeyNPAFULASAHETQQ-UHFFFAOYSA-N
XLogP4.39
TPSA133.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[5-acetyl-2-[2-[[3-ethyl-5-[(3-ethyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate with MolForge

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Related Compounds

4-ethyl-5-[(E)-[(5E)-4-ethyl-5-[[3-ethyl-5-[(Z)-(3-ethyl-5-methoxy-4-methylpyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methylpyrrol-2-ylidene]methyl]-3-methylpyrrol-2-one
CID 177482670
4-ethyl-5-[(E)-[(5Z)-4-ethyl-5-[[3-ethyl-5-[(Z)-[3-ethyl-5-[(1R,2R)-2-[(5E)-4-ethyl-5-[[4-ethyl-5-[(Z)-[(5E)-3-ethyl-5-[(3-ethyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-3-methylpyrrol-2-yl]oxycyclohexyl]oxy-4-methylpyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methylpyrrol-2-ylidene]methyl]-3-methylpyrrol-2-one
CID 177494609
4-ethyl-5-[(Z)-[4-ethyl-5-[(Z)-[(5Z)-3-ethyl-5-[(3-ethyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-3,4-dihydropyrrol-2-ylidene]methyl]-3-methylpyrrol-2-one
CID 135749889
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
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
methyl 3-[(2Z,5E)-2-[[5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-(3-methoxy-2-methyl-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]-2-methylpropanoate
CID 10349201
methyl 3-[(2Z,5E)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-2-[[5-[(Z)-[3-ethyl-5-oxo-4-(trifluoromethyl)pyrrol-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate
CID 177430535
3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-[(4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]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 177407906
3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-[(3Z)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]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 5460417
methyl 3-[(19Z,21S,22S)-11,16-diethyl-19-(hydroxymethylidene)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,12,14,16,18(24),20(23)-decaen-22-yl]propanoate
CID 135548263
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-acetyl-2-[2-[[3-ethyl-5-[(3-ethyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate?
The IUPAC name of methyl 3-[5-acetyl-2-[2-[[3-ethyl-5-[(3-ethyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate (CID 5250046) is methyl 3-[5-acetyl-2-[2-[[3-ethyl-5-[(3-ethyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[5-acetyl-2-[2-[[3-ethyl-5-[(3-ethyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate?
The canonical SMILES for methyl 3-[5-acetyl-2-[2-[[3-ethyl-5-[(3-ethyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate is CCC1=C(C)C(=O)N=C1C=c1[nH]c(=Cc2[nH]c3c(c2C)C(=O)CC3=C2N=C(C(C)=O)C(C)C2CCC(=O)OC)c(CC)c1C.
What is the InChIKey of methyl 3-[5-acetyl-2-[2-[[3-ethyl-5-[(3-ethyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate?
The InChIKey is NPAFULASAHETQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O5/c1-9-21-16(3)25(14-28-22(10-2)18(5)35(43)38-28)36-27(21)15-26-19(6)31-29(41)13-24(34(31)37-26)33-23(11-12-30(42)44-8)17(4)32(39-33)20(7)40/h14-15,17,23,36-37H,9-13H2,1-8H3.
What are the key properties of methyl 3-[5-acetyl-2-[2-[[3-ethyl-5-[(3-ethyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate?
methyl 3-[5-acetyl-2-[2-[[3-ethyl-5-[(3-ethyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate has a molecular weight of 596.73 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-acetyl-2-[2-[[3-ethyl-5-[(3-ethyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate is sourced from PubChem (CID 5250046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).