3-[[2-[8-(dimethylamino)octanoylamino]-3-hydroxy-3-methoxypropyl]disulfanyl]-2-[8-(methylamino)octanoylamino]propanoic acid

C26H52N4O6S2 — CID 129089609

IUPAC3-[[2-[8-(dimethylamino)octanoylamino]-3-hydroxy-3-methoxypropyl]disulfanyl]-2-[8-(methylamino)octanoylamino]propanoic acid
SMILESCNCCCCCCCC(=O)NC(CSSCC(NC(=O)CCCCCCCN(C)C)C(O)OC)C(=O)O
InChIInChI=1S/C26H52N4O6S2/c1-27-17-13-9-5-7-11-15-23(31)28-21(25(33)34)19-37-38-20-22(26(35)36-4)29-24(32)16-12-8-6-10-14-18-30(2)3/h21-22,26-27,35H,5-20H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)
InChIKeyQHSPBMGEPVTKLQ-UHFFFAOYSA-N
MW580.86 g/mol
LogP2.85
Rot. Bonds26

About 3-[[2-[8-(dimethylamino)octanoylamino]-3-hydroxy-3-methoxypropyl]disulfanyl]-2-[8-(methylamino)octanoylamino]propanoic acid

3-[[2-[8-(dimethylamino)octanoylamino]-3-hydroxy-3-methoxypropyl]disulfanyl]-2-[8-(methylamino)octanoylamino]propanoic acid (PubChem CID 129089609) has the molecular formula C26H52N4O6S2 and a molecular weight of 580.86 g/mol. Its IUPAC name is 3-[[2-[8-(dimethylamino)octanoylamino]-3-hydroxy-3-methoxypropyl]disulfanyl]-2-[8-(methylamino)octanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[8-(dimethylamino)octanoylamino]-3-hydroxy-3-methoxypropyl]disulfanyl]-2-[8-(methylamino)octanoylamino]propanoic acid
PubChem CID129089609
Molecular FormulaC26H52N4O6S2
Molecular Weight580.86 g/mol
Exact Mass580.33
IUPAC Name3-[[2-[8-(dimethylamino)octanoylamino]-3-hydroxy-3-methoxypropyl]disulfanyl]-2-[8-(methylamino)octanoylamino]propanoic acid
SMILESCNCCCCCCCC(=O)NC(CSSCC(NC(=O)CCCCCCCN(C)C)C(O)OC)C(=O)O
InChIInChI=1S/C26H52N4O6S2/c1-27-17-13-9-5-7-11-15-23(31)28-21(25(33)34)19-37-38-20-22(26(35)36-4)29-24(32)16-12-8-6-10-14-18-30(2)3/h21-22,26-27,35H,5-20H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)
InChIKeyQHSPBMGEPVTKLQ-UHFFFAOYSA-N
XLogP2.85
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.86
LogP ≤ 52.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[2-[8-(dimethylamino)octanoylamino]-3-hydroxy-3-methoxypropyl]disulfanyl]-2-[8-(methylamino)octanoylamino]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

3-[[2-carboxy-2-[14-(dimethylamino)tetradecanoylamino]ethyl]disulfanyl]-2-[14-(dimethylamino)tetradecanoylamino]propanoic acid
CID 89495813
3-[[2-carboxy-2-[10-(dimethylamino)decanoylamino]ethyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]propanoic acid
CID 89495809
4-[[3-carboxy-3-[13-(dimethylamino)tridecanoylamino]propyl]disulfanyl]-2-[13-(dimethylamino)tridecanoylamino]butanoic acid
CID 89495879
4-[[3-carboxy-3-[10-(dimethylamino)decanoylamino]propyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]butanoic acid
CID 89495878
2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid
CID 130455615
2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid
CID 89495866
2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid
CID 129089625
3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid
CID 23185098
(2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid
CID 21124886
2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid
CID 89495807
methyl 2-[15-(dimethylamino)pentadecanoylamino]-4-sulfanylbutanoate
CID 123802243
16-[[(3S)-1-carboxy-11-(dimethylamino)-4-oxoundecan-3-yl]amino]-16-oxohexadecanoic acid
CID 174606873

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[8-(dimethylamino)octanoylamino]-3-hydroxy-3-methoxypropyl]disulfanyl]-2-[8-(methylamino)octanoylamino]propanoic acid?
The IUPAC name of 3-[[2-[8-(dimethylamino)octanoylamino]-3-hydroxy-3-methoxypropyl]disulfanyl]-2-[8-(methylamino)octanoylamino]propanoic acid (CID 129089609) is 3-[[2-[8-(dimethylamino)octanoylamino]-3-hydroxy-3-methoxypropyl]disulfanyl]-2-[8-(methylamino)octanoylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[8-(dimethylamino)octanoylamino]-3-hydroxy-3-methoxypropyl]disulfanyl]-2-[8-(methylamino)octanoylamino]propanoic acid?
The canonical SMILES for 3-[[2-[8-(dimethylamino)octanoylamino]-3-hydroxy-3-methoxypropyl]disulfanyl]-2-[8-(methylamino)octanoylamino]propanoic acid is CNCCCCCCCC(=O)NC(CSSCC(NC(=O)CCCCCCCN(C)C)C(O)OC)C(=O)O.
What is the InChIKey of 3-[[2-[8-(dimethylamino)octanoylamino]-3-hydroxy-3-methoxypropyl]disulfanyl]-2-[8-(methylamino)octanoylamino]propanoic acid?
The InChIKey is QHSPBMGEPVTKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N4O6S2/c1-27-17-13-9-5-7-11-15-23(31)28-21(25(33)34)19-37-38-20-22(26(35)36-4)29-24(32)16-12-8-6-10-14-18-30(2)3/h21-22,26-27,35H,5-20H2,1-4H3,(H,28,31)(H,29,32)(H,33,34).
What are the key properties of 3-[[2-[8-(dimethylamino)octanoylamino]-3-hydroxy-3-methoxypropyl]disulfanyl]-2-[8-(methylamino)octanoylamino]propanoic acid?
3-[[2-[8-(dimethylamino)octanoylamino]-3-hydroxy-3-methoxypropyl]disulfanyl]-2-[8-(methylamino)octanoylamino]propanoic acid has a molecular weight of 580.86 g/mol, XLogP of 2.85, 26 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[8-(dimethylamino)octanoylamino]-3-hydroxy-3-methoxypropyl]disulfanyl]-2-[8-(methylamino)octanoylamino]propanoic acid is sourced from PubChem (CID 129089609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).