methyl 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate

C37H51N3O8S — CID 123918535

About methyl 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate

methyl 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate (PubChem CID 123918535) has the molecular formula C37H51N3O8S and a molecular weight of 697.90 g/mol. Its IUPAC name is methyl 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: methyl 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate
• PubChem CID: 123918535
• Molecular Formula: C37H51N3O8S
• Molecular Weight: 697.90 g/mol
• Exact Mass: 697.34
• IUPAC Name: methyl 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCn1c(O)cc(SCC(NC(=O)C=CC(=O)OC)C(=O)OC)c1O
• InChI: InChI=1S/C37H51N3O8S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(41)38-26-27-40-34(43)28-31(36(40)45)49-29-30(37(46)48-3)39-33(42)24-25-35(44)47-2/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,28,30,43,45H,4,7,10,13,16,19,22-23,26-27,29H2,1-3H3,(H,38,41)(H,39,42)
• InChIKey: HDIYBBBRQBYHMD-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 156.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.90
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate?

The IUPAC name of methyl 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate (CID 123918535) is methyl 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate.

What is the SMILES notation for methyl 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate?

The canonical SMILES for methyl 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCn1c(O)cc(SCC(NC(=O)C=CC(=O)OC)C(=O)OC)c1O.

What is the InChIKey of methyl 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate?

The InChIKey is HDIYBBBRQBYHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N3O8S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(41)38-26-27-40-34(43)28-31(36(40)45)49-29-30(37(46)48-3)39-33(42)24-25-35(44)47-2/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,28,30,43,45H,4,7,10,13,16,19,22-23,26-27,29H2,1-3H3,(H,38,41)(H,39,42).

What are the key properties of methyl 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate?

methyl 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate has a molecular weight of 697.90 g/mol, XLogP of 5.97, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 123918535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).