[2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate

C50H90N2O13S — CID 172522276

IUPAC[2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate
SMILESCCCCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CN(CC(=O)OC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)C(=O)SCCCN(C)C
InChIInChI=1S/C50H90N2O13S/c1-7-11-15-19-22-26-31-45(54)61-39-42(38-60-44(53)30-25-18-14-10-4)64-48(57)36-52(50(59)66-35-29-34-51(5)6)37-49(58)65-43(40-62-46(55)32-27-23-20-16-12-8-2)41-63-47(56)33-28-24-21-17-13-9-3/h42-43H,7-41H2,1-6H3
InChIKeyCDSCTJREUHMYHF-UHFFFAOYSA-N
MW959.34 g/mol
LogP10.31
Rot. Bonds44

About [2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate

[2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate (PubChem CID 172522276) has the molecular formula C50H90N2O13S and a molecular weight of 959.34 g/mol. Its IUPAC name is [2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate.

Molecular Properties

Compound Name[2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate
PubChem CID172522276
Molecular FormulaC50H90N2O13S
Molecular Weight959.34 g/mol
Exact Mass958.62
IUPAC Name[2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate
SMILESCCCCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CN(CC(=O)OC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)C(=O)SCCCN(C)C
InChIInChI=1S/C50H90N2O13S/c1-7-11-15-19-22-26-31-45(54)61-39-42(38-60-44(53)30-25-18-14-10-4)64-48(57)36-52(50(59)66-35-29-34-51(5)6)37-49(58)65-43(40-62-46(55)32-27-23-20-16-12-8-2)41-63-47(56)33-28-24-21-17-13-9-3/h42-43H,7-41H2,1-6H3
InChIKeyCDSCTJREUHMYHF-UHFFFAOYSA-N
XLogP10.31
TPSA181.35 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds44
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.34
LogP ≤ 510.31
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 19361151
[2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-(1-formyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]amino]acetyl]oxy-3-propanoyloxypropyl] propanoate
CID 172587393
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
1,3-dihydroxypropan-2-yl 2-[[2-(1-acetyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]acetate
CID 172587517
[2-[4-[3-(dimethylamino)propoxycarbonyl-[4-[1,3-di(nonanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoyloxy]-3-nonanoyloxypropyl] nonanoate
CID 168884847
[(2R)-2-decanoyloxy-3-octadecanoyloxypropyl] henicosanoate
CID 131772227
[(2S)-2-dodecanoyloxy-3-octadecanoyloxypropyl] icosanoate
CID 131816121
[(2S)-2-dodecanoyloxy-3-tridecanoyloxypropyl] pentadecanoate
CID 131804978
[(2S)-1-hexadecanoyloxy-3-nonadecanoyloxypropan-2-yl] henicosanoate
CID 131813040
[(2S)-1-decanoyloxy-3-tetradecanoyloxypropan-2-yl] heptadecanoate
CID 131778995
2,3-di(octanoyloxy)propyl octanoate
CID 87154067
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate?
The IUPAC name of [2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate (CID 172522276) is [2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate.
What is the SMILES notation for [2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate?
The canonical SMILES for [2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate is CCCCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CN(CC(=O)OC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)C(=O)SCCCN(C)C.
What is the InChIKey of [2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate?
The InChIKey is CDSCTJREUHMYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H90N2O13S/c1-7-11-15-19-22-26-31-45(54)61-39-42(38-60-44(53)30-25-18-14-10-4)64-48(57)36-52(50(59)66-35-29-34-51(5)6)37-49(58)65-43(40-62-46(55)32-27-23-20-16-12-8-2)41-63-47(56)33-28-24-21-17-13-9-3/h42-43H,7-41H2,1-6H3.
What are the key properties of [2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate?
[2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate has a molecular weight of 959.34 g/mol, XLogP of 10.31, 44 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate is sourced from PubChem (CID 172522276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).