[2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate

C41H66N4O18 — CID 22894275

IUPAC[2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate
SMILESC=CCCC(CC(=O)OCC(COCOCC(COCOC=C)NC(C)=O)(COCOCC(COCOC=C)NC(C)=O)COC(=O)CC(COC(=O)C=C)NC(C)=O)NC(C)=O
InChIInChI=1S/C41H66N4O18/c1-9-13-14-34(42-30(5)46)15-39(51)62-24-41(22-59-28-57-19-36(44-32(7)48)17-55-26-53-11-3,23-60-29-58-20-37(45-33(8)49)18-56-27-54-12-4)25-63-40(52)16-35(43-31(6)47)21-61-38(50)10-2/h9-12,34-37H,1-4,13-29H2,5-8H3,(H,42,46)(H,43,47)(H,44,48)(H,45,49)
InChIKeyJSQOPYUCEATXDG-UHFFFAOYSA-N
MW902.99 g/mol
LogP0.80
Rot. Bonds40

About [2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate

[2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate (PubChem CID 22894275) has the molecular formula C41H66N4O18 and a molecular weight of 902.99 g/mol. Its IUPAC name is [2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate.

Molecular Properties

Compound Name[2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate
PubChem CID22894275
Molecular FormulaC41H66N4O18
Molecular Weight902.99 g/mol
Exact Mass902.44
IUPAC Name[2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate
SMILESC=CCCC(CC(=O)OCC(COCOCC(COCOC=C)NC(C)=O)(COCOCC(COCOC=C)NC(C)=O)COC(=O)CC(COC(=O)C=C)NC(C)=O)NC(C)=O
InChIInChI=1S/C41H66N4O18/c1-9-13-14-34(42-30(5)46)15-39(51)62-24-41(22-59-28-57-19-36(44-32(7)48)17-55-26-53-11-3,23-60-29-58-20-37(45-33(8)49)18-56-27-54-12-4)25-63-40(52)16-35(43-31(6)47)21-61-38(50)10-2/h9-12,34-37H,1-4,13-29H2,5-8H3,(H,42,46)(H,43,47)(H,44,48)(H,45,49)
InChIKeyJSQOPYUCEATXDG-UHFFFAOYSA-N
XLogP0.80
TPSA269.14 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds40
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.99
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate;2-(ethenoxymethoxy)ethyl 2-[2-[bis(pent-4-enoxymethoxymethyl)amino]ethyl-[2-[2-(ethenoxymethoxy)ethoxy]-2-oxoethyl]amino]acetate
CID 90933735
[2-but-3-enyl-2-[[3-(ethenoxymethoxy)-2,2-bis(ethenoxymethoxymethyl)propoxy]methyl]hex-5-enyl] prop-2-enoate
CID 22894306
[2-[[2-(methoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 146342682
[2-(2-acetyloxyprop-2-enoyloxymethyl)-3-(ethenoxymethoxy)-2-(ethenoxymethoxymethyl)propyl] 2-acetyloxyprop-2-enoate
CID 20770060
[2,2-bis(prop-2-enoxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 155625651
boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
[2-(formyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
CID 89368794
[2-(methoxymethyl)-2-(prop-2-enoyloxymethoxymethyl)butoxy]methyl prop-2-enoate
CID 129178860
2,2-bis(prop-2-enoyloxymethyl)butoxymethyl 2-methylidene-4-(prop-2-enoyloxymethyl)hexanoate
CID 155665786
2-[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl]butanedioic acid
CID 118236025
[2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate
CID 175768441
[2-(butan-2-ylcarbamoyloxy)-3-methylbutyl] prop-2-enoate
CID 122555555

Frequently Asked Questions

What is the IUPAC name of [2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate?
The IUPAC name of [2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate (CID 22894275) is [2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate.
What is the SMILES notation for [2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate?
The canonical SMILES for [2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate is C=CCCC(CC(=O)OCC(COCOCC(COCOC=C)NC(C)=O)(COCOCC(COCOC=C)NC(C)=O)COC(=O)CC(COC(=O)C=C)NC(C)=O)NC(C)=O.
What is the InChIKey of [2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate?
The InChIKey is JSQOPYUCEATXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66N4O18/c1-9-13-14-34(42-30(5)46)15-39(51)62-24-41(22-59-28-57-19-36(44-32(7)48)17-55-26-53-11-3,23-60-29-58-20-37(45-33(8)49)18-56-27-54-12-4)25-63-40(52)16-35(43-31(6)47)21-61-38(50)10-2/h9-12,34-37H,1-4,13-29H2,5-8H3,(H,42,46)(H,43,47)(H,44,48)(H,45,49).
What are the key properties of [2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate?
[2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate has a molecular weight of 902.99 g/mol, XLogP of 0.80, 40 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis[[2-acetamido-3-(ethenoxymethoxy)propoxy]methoxymethyl]-3-(3-acetamido-4-prop-2-enoyloxybutanoyl)oxypropyl] 3-acetamidohept-6-enoate is sourced from PubChem (CID 22894275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).