[2-[4-[3-(dimethylamino)propoxycarbonyl-[4-[1,3-di(nonanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoyloxy]-3-nonanoyloxypropyl] nonanoate

C56H102N2O14 — CID 168884847

IUPAC[2-[4-[3-(dimethylamino)propoxycarbonyl-[4-[1,3-di(nonanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoyloxy]-3-nonanoyloxypropyl] nonanoate
SMILESCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCN(CCCC(=O)OC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)C(=O)OCCCN(C)C
InChIInChI=1S/C56H102N2O14/c1-7-11-15-19-23-27-34-50(59)67-44-48(45-68-51(60)35-28-24-20-16-12-8-2)71-54(63)38-31-41-58(56(65)66-43-33-40-57(5)6)42-32-39-55(64)72-49(46-69-52(61)36-29-25-21-17-13-9-3)47-70-53(62)37-30-26-22-18-14-10-4/h48-49H,7-47H2,1-6H3
InChIKeyNRMPDHMZBOJUDT-UHFFFAOYSA-N
MW1027.43 g/mol
LogP11.94
Rot. Bonds50

About [2-[4-[3-(dimethylamino)propoxycarbonyl-[4-[1,3-di(nonanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoyloxy]-3-nonanoyloxypropyl] nonanoate

[2-[4-[3-(dimethylamino)propoxycarbonyl-[4-[1,3-di(nonanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoyloxy]-3-nonanoyloxypropyl] nonanoate (PubChem CID 168884847) has the molecular formula C56H102N2O14 and a molecular weight of 1027.43 g/mol. Its IUPAC name is [2-[4-[3-(dimethylamino)propoxycarbonyl-[4-[1,3-di(nonanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoyloxy]-3-nonanoyloxypropyl] nonanoate.

Molecular Properties

Compound Name[2-[4-[3-(dimethylamino)propoxycarbonyl-[4-[1,3-di(nonanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoyloxy]-3-nonanoyloxypropyl] nonanoate
PubChem CID168884847
Molecular FormulaC56H102N2O14
Molecular Weight1027.43 g/mol
Exact Mass1026.73
IUPAC Name[2-[4-[3-(dimethylamino)propoxycarbonyl-[4-[1,3-di(nonanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoyloxy]-3-nonanoyloxypropyl] nonanoate
SMILESCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCN(CCCC(=O)OC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)C(=O)OCCCN(C)C
InChIInChI=1S/C56H102N2O14/c1-7-11-15-19-23-27-34-50(59)67-44-48(45-68-51(60)35-28-24-20-16-12-8-2)71-54(63)38-31-41-58(56(65)66-43-33-40-57(5)6)42-32-39-55(64)72-49(46-69-52(61)36-29-25-21-17-13-9-3)47-70-53(62)37-30-26-22-18-14-10-4/h48-49H,7-47H2,1-6H3
InChIKeyNRMPDHMZBOJUDT-UHFFFAOYSA-N
XLogP11.94
TPSA190.58 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds50
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.43
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [2-[4-[3-(dimethylamino)propoxycarbonyl-[4-[1,3-di(nonanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoyloxy]-3-nonanoyloxypropyl] nonanoate with MolForge

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Related Compounds

[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 19361151
[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
CID 171051915
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
CID 170167084
1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
CID 175445247
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
CID 176847483
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate
CID 176847487
[(2S)-3-decanoyloxy-2-octanoyloxypropyl] tridecanoate
CID 131779328
(2-nonadecanoyloxy-3-pentadecanoyloxypropyl) octacosanoate
CID 165219231
(3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate
CID 3085368
(3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate
CID 132975205
[(2S)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate
CID 131778910

Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-(dimethylamino)propoxycarbonyl-[4-[1,3-di(nonanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoyloxy]-3-nonanoyloxypropyl] nonanoate?
The IUPAC name of [2-[4-[3-(dimethylamino)propoxycarbonyl-[4-[1,3-di(nonanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoyloxy]-3-nonanoyloxypropyl] nonanoate (CID 168884847) is [2-[4-[3-(dimethylamino)propoxycarbonyl-[4-[1,3-di(nonanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoyloxy]-3-nonanoyloxypropyl] nonanoate.
What is the SMILES notation for [2-[4-[3-(dimethylamino)propoxycarbonyl-[4-[1,3-di(nonanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoyloxy]-3-nonanoyloxypropyl] nonanoate?
The canonical SMILES for [2-[4-[3-(dimethylamino)propoxycarbonyl-[4-[1,3-di(nonanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoyloxy]-3-nonanoyloxypropyl] nonanoate is CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCN(CCCC(=O)OC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)C(=O)OCCCN(C)C.
What is the InChIKey of [2-[4-[3-(dimethylamino)propoxycarbonyl-[4-[1,3-di(nonanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoyloxy]-3-nonanoyloxypropyl] nonanoate?
The InChIKey is NRMPDHMZBOJUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H102N2O14/c1-7-11-15-19-23-27-34-50(59)67-44-48(45-68-51(60)35-28-24-20-16-12-8-2)71-54(63)38-31-41-58(56(65)66-43-33-40-57(5)6)42-32-39-55(64)72-49(46-69-52(61)36-29-25-21-17-13-9-3)47-70-53(62)37-30-26-22-18-14-10-4/h48-49H,7-47H2,1-6H3.
What are the key properties of [2-[4-[3-(dimethylamino)propoxycarbonyl-[4-[1,3-di(nonanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoyloxy]-3-nonanoyloxypropyl] nonanoate?
[2-[4-[3-(dimethylamino)propoxycarbonyl-[4-[1,3-di(nonanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoyloxy]-3-nonanoyloxypropyl] nonanoate has a molecular weight of 1027.43 g/mol, XLogP of 11.94, 50 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-(dimethylamino)propoxycarbonyl-[4-[1,3-di(nonanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoyloxy]-3-nonanoyloxypropyl] nonanoate is sourced from PubChem (CID 168884847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).