6-O-[2-[2-[2-[9-[[2-(2-methoxyacetyl)oxyacetyl]amino]-2-oxononoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 1-O-[2-oxo-2-(2-oxopropoxy)ethyl] hexanedioate

C31H45NO18 — CID 160524847

IUPAC6-O-[2-[2-[2-[9-[[2-(2-methoxyacetyl)oxyacetyl]amino]-2-oxononoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 1-O-[2-oxo-2-(2-oxopropoxy)ethyl] hexanedioate
SMILESCOCC(=O)OCC(=O)NCCCCCCCC(=O)COC(=O)COC(=O)COC(=O)COC(=O)CCCCC(=O)OCC(=O)OCC(C)=O
InChIInChI=1S/C31H45NO18/c1-22(33)14-44-28(39)18-47-25(36)11-7-8-12-26(37)48-19-30(41)50-21-31(42)49-20-29(40)45-15-23(34)10-6-4-3-5-9-13-32-24(35)16-46-27(38)17-43-2/h3-21H2,1-2H3,(H,32,35)
InChIKeyQUTGQPHMYLLEHY-UHFFFAOYSA-N
MW719.69 g/mol
LogP-0.39
Rot. Bonds29

About 6-O-[2-[2-[2-[9-[[2-(2-methoxyacetyl)oxyacetyl]amino]-2-oxononoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 1-O-[2-oxo-2-(2-oxopropoxy)ethyl] hexanedioate

6-O-[2-[2-[2-[9-[[2-(2-methoxyacetyl)oxyacetyl]amino]-2-oxononoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 1-O-[2-oxo-2-(2-oxopropoxy)ethyl] hexanedioate (PubChem CID 160524847) has the molecular formula C31H45NO18 and a molecular weight of 719.69 g/mol. Its IUPAC name is 6-O-[2-[2-[2-[9-[[2-(2-methoxyacetyl)oxyacetyl]amino]-2-oxononoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 1-O-[2-oxo-2-(2-oxopropoxy)ethyl] hexanedioate.

Molecular Properties

Compound Name6-O-[2-[2-[2-[9-[[2-(2-methoxyacetyl)oxyacetyl]amino]-2-oxononoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 1-O-[2-oxo-2-(2-oxopropoxy)ethyl] hexanedioate
PubChem CID160524847
Molecular FormulaC31H45NO18
Molecular Weight719.69 g/mol
Exact Mass719.26
IUPAC Name6-O-[2-[2-[2-[9-[[2-(2-methoxyacetyl)oxyacetyl]amino]-2-oxononoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 1-O-[2-oxo-2-(2-oxopropoxy)ethyl] hexanedioate
SMILESCOCC(=O)OCC(=O)NCCCCCCCC(=O)COC(=O)COC(=O)COC(=O)COC(=O)CCCCC(=O)OCC(=O)OCC(C)=O
InChIInChI=1S/C31H45NO18/c1-22(33)14-44-28(39)18-47-25(36)11-7-8-12-26(37)48-19-30(41)50-21-31(42)49-20-29(40)45-15-23(34)10-6-4-3-5-9-13-32-24(35)16-46-27(38)17-43-2/h3-21H2,1-2H3,(H,32,35)
InChIKeyQUTGQPHMYLLEHY-UHFFFAOYSA-N
XLogP-0.39
TPSA256.57 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.69
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-O-[2-[2-[2-[9-[[2-(2-methoxyacetyl)oxyacetyl]amino]-2-oxononoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 1-O-[2-oxo-2-(2-oxopropoxy)ethyl] hexanedioate with MolForge

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Related Compounds

N-(6,10-dioxoundecyl)-2-methoxyacetamide
CID 167591874
6-methoxy-5-oxo-N-(5-oxohexyl)hexanamide
CID 59567253
2-oxobutyl 5-(2-methylprop-2-enoylamino)pentanoate
CID 88894719
6-methoxy-5-oxo-N-(3-oxobutyl)hexanamide
CID 59567342
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
6-methoxy-5-oxo-N-[3-oxo-3-(4-oxopentylamino)propyl]hexanamide
CID 59567294
N-[11-[(2-methoxyacetyl)amino]undecyl]propanamide
CID 155455429
2-methoxy-N-nonylacetamide
CID 86922058
2-methoxy-N-(6-methoxyhexyl)acetamide
CID 177338017
methyl 13-acetyloxy-9,12-dioxotridecanoate
CID 21452767
[2-[6-[(2-butanoyloxyacetyl)amino]hexylamino]-2-oxoethyl] butanoate;hexanedioyl dichloride;2-hydroxy-N-[6-[(2-hydroxyacetyl)amino]hexyl]acetamide
CID 160595233
[2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl] hexadecanoate
CID 156737466

Frequently Asked Questions

What is the IUPAC name of 6-O-[2-[2-[2-[9-[[2-(2-methoxyacetyl)oxyacetyl]amino]-2-oxononoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 1-O-[2-oxo-2-(2-oxopropoxy)ethyl] hexanedioate?
The IUPAC name of 6-O-[2-[2-[2-[9-[[2-(2-methoxyacetyl)oxyacetyl]amino]-2-oxononoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 1-O-[2-oxo-2-(2-oxopropoxy)ethyl] hexanedioate (CID 160524847) is 6-O-[2-[2-[2-[9-[[2-(2-methoxyacetyl)oxyacetyl]amino]-2-oxononoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 1-O-[2-oxo-2-(2-oxopropoxy)ethyl] hexanedioate.
What is the SMILES notation for 6-O-[2-[2-[2-[9-[[2-(2-methoxyacetyl)oxyacetyl]amino]-2-oxononoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 1-O-[2-oxo-2-(2-oxopropoxy)ethyl] hexanedioate?
The canonical SMILES for 6-O-[2-[2-[2-[9-[[2-(2-methoxyacetyl)oxyacetyl]amino]-2-oxononoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 1-O-[2-oxo-2-(2-oxopropoxy)ethyl] hexanedioate is COCC(=O)OCC(=O)NCCCCCCCC(=O)COC(=O)COC(=O)COC(=O)COC(=O)CCCCC(=O)OCC(=O)OCC(C)=O.
What is the InChIKey of 6-O-[2-[2-[2-[9-[[2-(2-methoxyacetyl)oxyacetyl]amino]-2-oxononoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 1-O-[2-oxo-2-(2-oxopropoxy)ethyl] hexanedioate?
The InChIKey is QUTGQPHMYLLEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO18/c1-22(33)14-44-28(39)18-47-25(36)11-7-8-12-26(37)48-19-30(41)50-21-31(42)49-20-29(40)45-15-23(34)10-6-4-3-5-9-13-32-24(35)16-46-27(38)17-43-2/h3-21H2,1-2H3,(H,32,35).
What are the key properties of 6-O-[2-[2-[2-[9-[[2-(2-methoxyacetyl)oxyacetyl]amino]-2-oxononoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 1-O-[2-oxo-2-(2-oxopropoxy)ethyl] hexanedioate?
6-O-[2-[2-[2-[9-[[2-(2-methoxyacetyl)oxyacetyl]amino]-2-oxononoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 1-O-[2-oxo-2-(2-oxopropoxy)ethyl] hexanedioate has a molecular weight of 719.69 g/mol, XLogP of -0.39, 29 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[2-[2-[2-[9-[[2-(2-methoxyacetyl)oxyacetyl]amino]-2-oxononoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 1-O-[2-oxo-2-(2-oxopropoxy)ethyl] hexanedioate is sourced from PubChem (CID 160524847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).