3-[[2-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid

C51H89NO13S2 — CID 171758209

IUPAC3-[[2-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCC(=O)OCC(C)(C)C(OC(=O)CCCC(=O)OCC(CCCCCC)OC(=O)CCCCC1CCSS1)C(=O)NCCC(=O)O
InChIInChI=1S/C51H89NO13S2/c1-6-9-12-15-16-18-25-40(24-17-13-10-7-2)37-61-44(55)29-22-31-46(57)63-39-51(4,5)49(50(60)52-35-33-43(53)54)65-48(59)32-23-30-45(56)62-38-41(26-19-14-11-8-3)64-47(58)28-21-20-27-42-34-36-66-67-42/h40-42,49H,6-39H2,1-5H3,(H,52,60)(H,53,54)
InChIKeySOQCCURLQNZEIW-UHFFFAOYSA-N
MW988.40 g/mol
LogP11.42
Rot. Bonds43

About 3-[[2-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid

3-[[2-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid (PubChem CID 171758209) has the molecular formula C51H89NO13S2 and a molecular weight of 988.40 g/mol. Its IUPAC name is 3-[[2-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid
PubChem CID171758209
Molecular FormulaC51H89NO13S2
Molecular Weight988.40 g/mol
Exact Mass987.58
IUPAC Name3-[[2-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCC(=O)OCC(C)(C)C(OC(=O)CCCC(=O)OCC(CCCCCC)OC(=O)CCCCC1CCSS1)C(=O)NCCC(=O)O
InChIInChI=1S/C51H89NO13S2/c1-6-9-12-15-16-18-25-40(24-17-13-10-7-2)37-61-44(55)29-22-31-46(57)63-39-51(4,5)49(50(60)52-35-33-43(53)54)65-48(59)32-23-30-45(56)62-38-41(26-19-14-11-8-3)64-47(58)28-21-20-27-42-34-36-66-67-42/h40-42,49H,6-39H2,1-5H3,(H,52,60)(H,53,54)
InChIKeySOQCCURLQNZEIW-UHFFFAOYSA-N
XLogP11.42
TPSA197.90 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds43
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.40
LogP ≤ 511.42
H-Bond Donors ≤ 52
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'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 3-[[2-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid 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

5-O-[(2R)-4-[3-(dimethylamino)propanoyloxy]-1-[[3-(2-hexyldecoxy)-3-oxopropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl] 1-O-[2-[5-(dithiolan-3-yl)pentanoyloxy]octyl] pentanedioate
CID 171758219
5-O-[3-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-(2-hexyldecyl) pentanedioate
CID 171853638
3-[[(2R)-2,4-bis[[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy]-3,3-dimethylbutanoyl]amino]propanoic acid
CID 175610319
1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate
CID 102136371
1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate
CID 171758255
2-[2-[1-(dithiolan-3-yl)heptadecan-6-yloxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87167697
[3-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 101274225
2-hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042
3-nonyldithiolane;propyl hexanoate
CID 174853685
hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930
[3-[2-[[2-(dithiolan-3-yl)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptanoyloxypropyl] heptanoate
CID 177075179

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid (CID 171758209) is 3-[[2-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid is CCCCCCCCC(CCCCCC)COC(=O)CCCC(=O)OCC(C)(C)C(OC(=O)CCCC(=O)OCC(CCCCCC)OC(=O)CCCCC1CCSS1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[2-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid?
The InChIKey is SOQCCURLQNZEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H89NO13S2/c1-6-9-12-15-16-18-25-40(24-17-13-10-7-2)37-61-44(55)29-22-31-46(57)63-39-51(4,5)49(50(60)52-35-33-43(53)54)65-48(59)32-23-30-45(56)62-38-41(26-19-14-11-8-3)64-47(58)28-21-20-27-42-34-36-66-67-42/h40-42,49H,6-39H2,1-5H3,(H,52,60)(H,53,54).
What are the key properties of 3-[[2-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid?
3-[[2-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid has a molecular weight of 988.40 g/mol, XLogP of 11.42, 43 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-[2-[5-(dithiolan-3-yl)pentanoyloxy]octoxy]-5-oxopentanoyl]oxy-4-[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 171758209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).