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

C32H44N2O4 — CID 118322329

IUPACmethyl (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
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N1C[C@H]2C[C@H]1CN2C(=O)/C=C/C(=O)OC
InChIInChI=1S/C32H44N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(35)33-26-29-25-28(33)27-34(29)31(36)23-24-32(37)38-2/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,28-29H,3,6,9,12,15,18,21-22,25-27H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,24-23+/t28-,29+/m0/s1
InChIKeyFPVFLPSKLVTWOB-VOARPNPISA-N
MW520.71 g/mol
LogP6.01
Rot. Bonds16

About 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

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 (PubChem CID 118322329) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID118322329
Molecular FormulaC32H44N2O4
Molecular Weight520.71 g/mol
Exact Mass520.33
IUPAC Namemethyl (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
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N1C[C@H]2C[C@H]1CN2C(=O)/C=C/C(=O)OC
InChIInChI=1S/C32H44N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(35)33-26-29-25-28(33)27-34(29)31(36)23-24-32(37)38-2/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,28-29H,3,6,9,12,15,18,21-22,25-27H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,24-23+/t28-,29+/m0/s1
InChIKeyFPVFLPSKLVTWOB-VOARPNPISA-N
XLogP6.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 56.01
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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N1C[C@H]2C[C@H]1CN2C(=O)/C=C/C(=O)OC.
What is the InChIKey of 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?
The InChIKey is FPVFLPSKLVTWOB-VOARPNPISA-N. The full InChI is InChI=1S/C32H44N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(35)33-26-29-25-28(33)27-34(29)31(36)23-24-32(37)38-2/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,28-29H,3,6,9,12,15,18,21-22,25-27H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,24-23+/t28-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 520.71 g/mol, XLogP of 6.01, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118322329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).