7-(4,4-diheptoxy-1-hydroxybutoxy)heptyl 4-[3-[cyclopropyl(2-hydroxyethyl)amino]propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate

C55H106N2O10 — CID 177227092

IUPAC7-(4,4-diheptoxy-1-hydroxybutoxy)heptyl 4-[3-[cyclopropyl(2-hydroxyethyl)amino]propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCOC(=O)CCCCCN1CC(OCCCN(CCO)C2CC2)CC1C(=O)OCCCCCCCOC(O)CCC(OCCCCCCC)OCCCCCCC
InChIInChI=1S/C55H106N2O10/c1-4-7-10-13-14-15-16-20-26-41-63-52(59)32-24-23-25-37-57-48-50(62-46-31-38-56(39-40-58)49-33-34-49)47-51(57)55(61)67-45-30-22-17-21-27-42-64-53(60)35-36-54(65-43-28-18-11-8-5-2)66-44-29-19-12-9-6-3/h49-51,53-54,58,60H,4-48H2,1-3H3
InChIKeyLVMYEMAQQCIUML-UHFFFAOYSA-N
MW955.46 g/mol
LogP11.84
Rot. Bonds51

About 7-(4,4-diheptoxy-1-hydroxybutoxy)heptyl 4-[3-[cyclopropyl(2-hydroxyethyl)amino]propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate

7-(4,4-diheptoxy-1-hydroxybutoxy)heptyl 4-[3-[cyclopropyl(2-hydroxyethyl)amino]propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate (PubChem CID 177227092) has the molecular formula C55H106N2O10 and a molecular weight of 955.46 g/mol. Its IUPAC name is 7-(4,4-diheptoxy-1-hydroxybutoxy)heptyl 4-[3-[cyclopropyl(2-hydroxyethyl)amino]propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name7-(4,4-diheptoxy-1-hydroxybutoxy)heptyl 4-[3-[cyclopropyl(2-hydroxyethyl)amino]propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
PubChem CID177227092
Molecular FormulaC55H106N2O10
Molecular Weight955.46 g/mol
Exact Mass954.78
IUPAC Name7-(4,4-diheptoxy-1-hydroxybutoxy)heptyl 4-[3-[cyclopropyl(2-hydroxyethyl)amino]propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCOC(=O)CCCCCN1CC(OCCCN(CCO)C2CC2)CC1C(=O)OCCCCCCCOC(O)CCC(OCCCCCCC)OCCCCCCC
InChIInChI=1S/C55H106N2O10/c1-4-7-10-13-14-15-16-20-26-41-63-52(59)32-24-23-25-37-57-48-50(62-46-31-38-56(39-40-58)49-33-34-49)47-51(57)55(61)67-45-30-22-17-21-27-42-64-53(60)35-36-54(65-43-28-18-11-8-5-2)66-44-29-19-12-9-6-3/h49-51,53-54,58,60H,4-48H2,1-3H3
InChIKeyLVMYEMAQQCIUML-UHFFFAOYSA-N
XLogP11.84
TPSA136.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds51
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.46
LogP ≤ 511.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-(4,4-diheptoxybutanoyloxy)heptyl 1-[5-(4,4-dioctoxybutanoyloxy)pentyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate
CID 178117506
[(8Z,11Z)-heptadeca-8,11-dienyl] 1-[4-(4,4-dioctoxybutanoyloxy)butyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate
CID 177227089
(8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-[3-(dimethylcarbamothioylamino)propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 176801605
(5-heptadecan-9-yloxy-5-oxopentyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 169203552
undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773655
10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
[2-[5-[cyclohexyl-[2-[2-hydroxyethyl(methyl)amino]ethyl]amino]pentanoyloxymethyl]-3-(6,6-didecoxyhexanoyloxy)propyl] 6,6-didecoxyhexanoate
CID 177227006
(8-heptadecan-9-yloxy-8-oxooctyl) (4S)-4-[3-(dimethylamino)propylamino]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 174288851
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 175933576
octyl 6,6-dioctoxyhexanoate
CID 118168748
(8-heptadecan-9-yloxy-8-hydroxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-tridecan-3-yloxyhexyl)pyrrolidine-2-carboxylate
CID 169203594
nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate
CID 156561381

Frequently Asked Questions

What is the IUPAC name of 7-(4,4-diheptoxy-1-hydroxybutoxy)heptyl 4-[3-[cyclopropyl(2-hydroxyethyl)amino]propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate?
The IUPAC name of 7-(4,4-diheptoxy-1-hydroxybutoxy)heptyl 4-[3-[cyclopropyl(2-hydroxyethyl)amino]propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate (CID 177227092) is 7-(4,4-diheptoxy-1-hydroxybutoxy)heptyl 4-[3-[cyclopropyl(2-hydroxyethyl)amino]propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 7-(4,4-diheptoxy-1-hydroxybutoxy)heptyl 4-[3-[cyclopropyl(2-hydroxyethyl)amino]propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 7-(4,4-diheptoxy-1-hydroxybutoxy)heptyl 4-[3-[cyclopropyl(2-hydroxyethyl)amino]propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate is CCCCCCCCCCCOC(=O)CCCCCN1CC(OCCCN(CCO)C2CC2)CC1C(=O)OCCCCCCCOC(O)CCC(OCCCCCCC)OCCCCCCC.
What is the InChIKey of 7-(4,4-diheptoxy-1-hydroxybutoxy)heptyl 4-[3-[cyclopropyl(2-hydroxyethyl)amino]propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate?
The InChIKey is LVMYEMAQQCIUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H106N2O10/c1-4-7-10-13-14-15-16-20-26-41-63-52(59)32-24-23-25-37-57-48-50(62-46-31-38-56(39-40-58)49-33-34-49)47-51(57)55(61)67-45-30-22-17-21-27-42-64-53(60)35-36-54(65-43-28-18-11-8-5-2)66-44-29-19-12-9-6-3/h49-51,53-54,58,60H,4-48H2,1-3H3.
What are the key properties of 7-(4,4-diheptoxy-1-hydroxybutoxy)heptyl 4-[3-[cyclopropyl(2-hydroxyethyl)amino]propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate?
7-(4,4-diheptoxy-1-hydroxybutoxy)heptyl 4-[3-[cyclopropyl(2-hydroxyethyl)amino]propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate has a molecular weight of 955.46 g/mol, XLogP of 11.84, 51 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4-diheptoxy-1-hydroxybutoxy)heptyl 4-[3-[cyclopropyl(2-hydroxyethyl)amino]propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 177227092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).