[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate

C58H110N2O8 — CID 170975982

IUPAC[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
SMILESCCCCCC(CCCCC)CCCOC(=O)C(C)(C)CCCCCCOC(=O)[C@@H]1CC(OC(=O)CCN(C)C)CN1CCCCCCC(C)(C)C(=O)OCCCC(CCCCC)CCCCC
InChIInChI=1S/C58H110N2O8/c1-11-15-23-33-49(34-24-16-12-2)37-31-45-66-55(63)57(5,6)40-27-19-21-29-42-60-48-51(68-53(61)39-43-59(9)10)47-52(60)54(62)65-44-30-22-20-28-41-58(7,8)56(64)67-46-32-38-50(35-25-17-13-3)36-26-18-14-4/h49-52H,11-48H2,1-10H3/t51?,52-/m0/s1
InChIKeyOWUQXSSQFAFOPY-KRIWGXSWSA-N
MW963.52 g/mol
LogP14.62
Rot. Bonds45

About [7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate

[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate (PubChem CID 170975982) has the molecular formula C58H110N2O8 and a molecular weight of 963.52 g/mol. Its IUPAC name is [7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
PubChem CID170975982
Molecular FormulaC58H110N2O8
Molecular Weight963.52 g/mol
Exact Mass962.83
IUPAC Name[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
SMILESCCCCCC(CCCCC)CCCOC(=O)C(C)(C)CCCCCCOC(=O)[C@@H]1CC(OC(=O)CCN(C)C)CN1CCCCCCC(C)(C)C(=O)OCCCC(CCCCC)CCCCC
InChIInChI=1S/C58H110N2O8/c1-11-15-23-33-49(34-24-16-12-2)37-31-45-66-55(63)57(5,6)40-27-19-21-29-42-60-48-51(68-53(61)39-43-59(9)10)47-52(60)54(62)65-44-30-22-20-28-41-58(7,8)56(64)67-46-32-38-50(35-25-17-13-3)36-26-18-14-4/h49-52H,11-48H2,1-10H3/t51?,52-/m0/s1
InChIKeyOWUQXSSQFAFOPY-KRIWGXSWSA-N
XLogP14.62
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds45
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.52
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(7,7-dimethyl-8-oxo-8-pentadecan-7-yloxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975825
(8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975966
(7,7-dimethyl-8-oxo-8-undecoxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(8-oxo-8-pentadecan-7-yloxyoctyl)pyrrolidine-2-carboxylate
CID 170975991
4-pentylnonyl 8-[(4R)-4-[3-(dimethylamino)propanoyloxy]-2-[[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octoxy]methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate
CID 174305583
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-4-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975927
(8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-[5,5-dimethyl-6-[methyl(tridecan-3-yl)amino]-6-oxohexyl]pyrrolidine-2-carboxylate
CID 171562624
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]-4-[3-(1,4-oxazepan-4-yl)propanoyloxy]pyrrolidine-2-carboxylate
CID 170975863
(5-heptadecan-9-yloxy-5-oxopentyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 169203552
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]-4-[3-[2-(methylamino)ethylamino]-3-oxopropanoyl]oxypyrrolidine-2-carboxylate
CID 170975897
[5-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-5-oxopentyl] (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 176885092
[8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-(5-dodecanoyloxypentyl)pyrrolidine-2-carboxylate
CID 176885045
6-[(2S)-4-[3-(dimethylamino)propanoyloxy]-2-(8-heptadecan-9-yloxy-8-oxooctoxy)carbonylpyrrolidin-1-yl]hexanoic acid
CID 174140150

Frequently Asked Questions

What is the IUPAC name of [7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate?
The IUPAC name of [7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate (CID 170975982) is [7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate is CCCCCC(CCCCC)CCCOC(=O)C(C)(C)CCCCCCOC(=O)[C@@H]1CC(OC(=O)CCN(C)C)CN1CCCCCCC(C)(C)C(=O)OCCCC(CCCCC)CCCCC.
What is the InChIKey of [7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate?
The InChIKey is OWUQXSSQFAFOPY-KRIWGXSWSA-N. The full InChI is InChI=1S/C58H110N2O8/c1-11-15-23-33-49(34-24-16-12-2)37-31-45-66-55(63)57(5,6)40-27-19-21-29-42-60-48-51(68-53(61)39-43-59(9)10)47-52(60)54(62)65-44-30-22-20-28-41-58(7,8)56(64)67-46-32-38-50(35-25-17-13-3)36-26-18-14-4/h49-52H,11-48H2,1-10H3/t51?,52-/m0/s1.
What are the key properties of [7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate?
[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate has a molecular weight of 963.52 g/mol, XLogP of 14.62, 45 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 170975982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).