methyl 4-[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-oxobut-2-enoate

C33H46N2O4 — CID 67311486

IUPACmethyl 4-[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-oxobut-2-enoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N1CCC2CN(C(=O)C=CC(=O)OC)CC21
InChIInChI=1S/C33H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(37)35-26-25-29-27-34(28-30(29)35)31(36)23-24-33(38)39-2/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,29-30H,3,6,9,12,15,18,21-22,25-28H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,24-23?
InChIKeyMLDJYBBIAMKQDU-HSYIMPKRSA-N
MW534.74 g/mol
LogP6.25
Rot. Bonds16

About methyl 4-[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-oxobut-2-enoate

methyl 4-[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-oxobut-2-enoate (PubChem CID 67311486) has the molecular formula C33H46N2O4 and a molecular weight of 534.74 g/mol. Its IUPAC name is methyl 4-[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-oxobut-2-enoate
PubChem CID67311486
Molecular FormulaC33H46N2O4
Molecular Weight534.74 g/mol
Exact Mass534.35
IUPAC Namemethyl 4-[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-oxobut-2-enoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N1CCC2CN(C(=O)C=CC(=O)OC)CC21
InChIInChI=1S/C33H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(37)35-26-25-29-27-34(28-30(29)35)31(36)23-24-33(38)39-2/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,29-30H,3,6,9,12,15,18,21-22,25-28H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,24-23?
InChIKeyMLDJYBBIAMKQDU-HSYIMPKRSA-N
XLogP6.25
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-oxobut-2-enoate with MolForge

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Related Compounds

methyl (E)-4-[(1R,4S)-5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobut-2-enoate
CID 118322329
methyl 4-[6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobut-2-enoate
CID 67312131
methyl (2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoate
CID 10734062
methyl (E)-4-[[1-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylpropan-2-yl]amino]-4-oxobut-2-enoate
CID 71509013
methyl (E)-4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-piperidin-4-ylamino]-4-oxobut-2-enoate
CID 67310649
methyl 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoate
CID 131857410
methyl (E)-4-[[5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxypentyl]amino]-4-oxobut-2-enoate
CID 87351263
methyl 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)cyclohexyl]-methylamino]-4-oxobut-2-enoate
CID 77264623
1-[(4E,7E,10Z,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 66695423
1-docosa-4,7,10,13,16,19-hexaenoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 66690874
methyl (4E,7E)-deca-4,7-dienoate
CID 102118317
methyl pentadeca-2,4,9,12-tetraenoate
CID 71418279

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-oxobut-2-enoate?
The IUPAC name of methyl 4-[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-oxobut-2-enoate (CID 67311486) is methyl 4-[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-oxobut-2-enoate.
What is the SMILES notation for methyl 4-[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-oxobut-2-enoate?
The canonical SMILES for methyl 4-[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-oxobut-2-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N1CCC2CN(C(=O)C=CC(=O)OC)CC21.
What is the InChIKey of methyl 4-[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-oxobut-2-enoate?
The InChIKey is MLDJYBBIAMKQDU-HSYIMPKRSA-N. The full InChI is InChI=1S/C33H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(37)35-26-25-29-27-34(28-30(29)35)31(36)23-24-33(38)39-2/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,29-30H,3,6,9,12,15,18,21-22,25-28H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,24-23?.
What are the key properties of methyl 4-[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-oxobut-2-enoate?
methyl 4-[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-oxobut-2-enoate has a molecular weight of 534.74 g/mol, XLogP of 6.25, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 67311486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).