2-(dimethylamino)ethyl (2R,4R)-2-[[3-(nonanoyloxymethyl)-4-nonoxybutanoyl]oxymethyl]-4-[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azetidine-1-carboxylate

C56H102N2O13 — CID 176969543

IUPAC2-(dimethylamino)ethyl (2R,4R)-2-[[3-(nonanoyloxymethyl)-4-nonoxybutanoyl]oxymethyl]-4-[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azetidine-1-carboxylate
SMILESCCCCCCCCCOCC(COC(=O)CCCCCCCC)CC(=O)OC[C@H]1C[C@H](COC(=O)CC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)N1C(=O)OCCN(C)C
InChIInChI=1S/C56H102N2O13/c1-7-11-15-19-23-27-31-36-65-41-47(42-67-51(59)32-28-24-20-16-12-8-2)38-54(62)70-45-49-40-50(58(49)56(64)66-37-35-57(5)6)46-71-55(63)39-48(43-68-52(60)33-29-25-21-17-13-9-3)44-69-53(61)34-30-26-22-18-14-10-4/h47-50H,7-46H2,1-6H3/t47?,49-,50-/m1/s1
InChIKeyGLIUPPCFCNPMRC-XLJKIZIHSA-N
MW1011.43 g/mol
LogP11.88
Rot. Bonds48

About 2-(dimethylamino)ethyl (2R,4R)-2-[[3-(nonanoyloxymethyl)-4-nonoxybutanoyl]oxymethyl]-4-[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azetidine-1-carboxylate

2-(dimethylamino)ethyl (2R,4R)-2-[[3-(nonanoyloxymethyl)-4-nonoxybutanoyl]oxymethyl]-4-[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azetidine-1-carboxylate (PubChem CID 176969543) has the molecular formula C56H102N2O13 and a molecular weight of 1011.43 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl (2R,4R)-2-[[3-(nonanoyloxymethyl)-4-nonoxybutanoyl]oxymethyl]-4-[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl (2R,4R)-2-[[3-(nonanoyloxymethyl)-4-nonoxybutanoyl]oxymethyl]-4-[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azetidine-1-carboxylate
PubChem CID176969543
Molecular FormulaC56H102N2O13
Molecular Weight1011.43 g/mol
Exact Mass1010.74
IUPAC Name2-(dimethylamino)ethyl (2R,4R)-2-[[3-(nonanoyloxymethyl)-4-nonoxybutanoyl]oxymethyl]-4-[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azetidine-1-carboxylate
SMILESCCCCCCCCCOCC(COC(=O)CCCCCCCC)CC(=O)OC[C@H]1C[C@H](COC(=O)CC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)N1C(=O)OCCN(C)C
InChIInChI=1S/C56H102N2O13/c1-7-11-15-19-23-27-31-36-65-41-47(42-67-51(59)32-28-24-20-16-12-8-2)38-54(62)70-45-49-40-50(58(49)56(64)66-37-35-57(5)6)46-71-55(63)39-48(43-68-52(60)33-29-25-21-17-13-9-3)44-69-53(61)34-30-26-22-18-14-10-4/h47-50H,7-46H2,1-6H3/t47?,49-,50-/m1/s1
InChIKeyGLIUPPCFCNPMRC-XLJKIZIHSA-N
XLogP11.88
TPSA173.51 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds48
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.43
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-(dimethylamino)ethyl (2R,4R)-2-[[3-(nonanoyloxymethyl)-4-nonoxybutanoyl]oxymethyl]-4-[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azetidine-1-carboxylate with MolForge

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Related Compounds

2-(dipropylamino)ethyl (2R,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate
CID 177121075
3-[2-methoxyethyl(methyl)amino]propyl (2S,6R)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate
CID 177121040
2-[methyl(pyridin-4-yl)amino]ethyl (2S,6S)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate
CID 177121110
2-piperidin-1-ylethyl (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate
CID 177121216
[4-[2-[3-(dimethylamino)propoxycarbonyl-[2-[4-dodecanoyloxy-3-(dodecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-2-(dodecoxymethyl)-4-oxobutyl] dodecanoate
CID 169233842
2-(dimethylamino)ethyl (3S,6S)-3-[3-(hydroxymethyl)-4-nonanoyloxybutanoyl]oxy-6-[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 177121109
3-(4-hydroxypiperidin-1-yl)propyl (2R,7S)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 177121255
(1-methylazepan-4-yl) (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate
CID 177121101
(1-methylazepan-4-yl) (2S,7R)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azepane-1-carboxylate
CID 177121022
(1-methylazepan-4-yl) (2S,7S)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 177121140
[4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-[3-(dimethylamino)propylcarbamoyl]amino]ethoxy]-2-(decanoyloxymethyl)-4-oxobutyl] decanoate
CID 169291244
[4-[2-[3-(dimethylamino)propylcarbamoyl-[2-[4-tridecanoyloxy-3-(tridecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-4-oxo-2-(tridecanoyloxymethyl)butyl] tridecanoate
CID 169291299

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl (2R,4R)-2-[[3-(nonanoyloxymethyl)-4-nonoxybutanoyl]oxymethyl]-4-[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl (2R,4R)-2-[[3-(nonanoyloxymethyl)-4-nonoxybutanoyl]oxymethyl]-4-[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azetidine-1-carboxylate (CID 176969543) is 2-(dimethylamino)ethyl (2R,4R)-2-[[3-(nonanoyloxymethyl)-4-nonoxybutanoyl]oxymethyl]-4-[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl (2R,4R)-2-[[3-(nonanoyloxymethyl)-4-nonoxybutanoyl]oxymethyl]-4-[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl (2R,4R)-2-[[3-(nonanoyloxymethyl)-4-nonoxybutanoyl]oxymethyl]-4-[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azetidine-1-carboxylate is CCCCCCCCCOCC(COC(=O)CCCCCCCC)CC(=O)OC[C@H]1C[C@H](COC(=O)CC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)N1C(=O)OCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl (2R,4R)-2-[[3-(nonanoyloxymethyl)-4-nonoxybutanoyl]oxymethyl]-4-[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is GLIUPPCFCNPMRC-XLJKIZIHSA-N. The full InChI is InChI=1S/C56H102N2O13/c1-7-11-15-19-23-27-31-36-65-41-47(42-67-51(59)32-28-24-20-16-12-8-2)38-54(62)70-45-49-40-50(58(49)56(64)66-37-35-57(5)6)46-71-55(63)39-48(43-68-52(60)33-29-25-21-17-13-9-3)44-69-53(61)34-30-26-22-18-14-10-4/h47-50H,7-46H2,1-6H3/t47?,49-,50-/m1/s1.
What are the key properties of 2-(dimethylamino)ethyl (2R,4R)-2-[[3-(nonanoyloxymethyl)-4-nonoxybutanoyl]oxymethyl]-4-[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azetidine-1-carboxylate?
2-(dimethylamino)ethyl (2R,4R)-2-[[3-(nonanoyloxymethyl)-4-nonoxybutanoyl]oxymethyl]-4-[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 1011.43 g/mol, XLogP of 11.88, 48 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl (2R,4R)-2-[[3-(nonanoyloxymethyl)-4-nonoxybutanoyl]oxymethyl]-4-[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 176969543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).