3-[[2-Carboxy-2-[10-(dimethylamino)decanoylamino]ethyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]propanoic acid

C30H58N4O6S2 — CID 89495809

IUPAC3-[[2-carboxy-2-[10-(dimethylamino)decanoylamino]ethyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]propanoic acid
SMILESCN(C)CCCCCCCCCC(=O)NC(CSSCC(C(=O)O)NC(=O)CCCCCCCCCN(C)C)C(=O)O
InChIInChI=1S/C30H58N4O6S2/c1-33(2)21-17-13-9-5-7-11-15-19-27(35)31-25(29(37)38)23-41-42-24-26(30(39)40)32-28(36)20-16-12-8-6-10-14-18-22-34(3)4/h25-26H,5-24H2,1-4H3,(H,31,35)(H,32,36)(H,37,38)(H,39,40)
InChIKeyVPTSYTMHMVBWQQ-UHFFFAOYSA-N
MW634.90 g/mol
LogP0.70
Rot. Bonds29

About 3-[[2-Carboxy-2-[10-(dimethylamino)decanoylamino]ethyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]propanoic acid

3-[[2-Carboxy-2-[10-(dimethylamino)decanoylamino]ethyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]propanoic acid (PubChem CID 89495809) has the molecular formula C30H58N4O6S2 and a molecular weight of 634.90 g/mol. Its IUPAC name is 3-[[2-carboxy-2-[10-(dimethylamino)decanoylamino]ethyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-Carboxy-2-[10-(dimethylamino)decanoylamino]ethyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]propanoic acid
PubChem CID89495809
Molecular FormulaC30H58N4O6S2
Molecular Weight634.90 g/mol
Exact Mass634.38
IUPAC Name3-[[2-carboxy-2-[10-(dimethylamino)decanoylamino]ethyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]propanoic acid
SMILESCN(C)CCCCCCCCCC(=O)NC(CSSCC(C(=O)O)NC(=O)CCCCCCCCCN(C)C)C(=O)O
InChIInChI=1S/C30H58N4O6S2/c1-33(2)21-17-13-9-5-7-11-15-19-27(35)31-25(29(37)38)23-41-42-24-26(30(39)40)32-28(36)20-16-12-8-6-10-14-18-22-34(3)4/h25-26H,5-24H2,1-4H3,(H,31,35)(H,32,36)(H,37,38)(H,39,40)
InChIKeyVPTSYTMHMVBWQQ-UHFFFAOYSA-N
XLogP0.70
TPSA190.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms42
Complexity683

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.90
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[2-Carboxy-2-[10-(dimethylamino)decanoylamino]ethyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-Carboxy-2-[10-(dimethylamino)decanoylamino]ethyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]propanoic acid?
The IUPAC name of 3-[[2-Carboxy-2-[10-(dimethylamino)decanoylamino]ethyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]propanoic acid (CID 89495809) is 3-[[2-carboxy-2-[10-(dimethylamino)decanoylamino]ethyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]propanoic acid.
What is the SMILES notation for 3-[[2-Carboxy-2-[10-(dimethylamino)decanoylamino]ethyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]propanoic acid?
The canonical SMILES for 3-[[2-Carboxy-2-[10-(dimethylamino)decanoylamino]ethyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]propanoic acid is CN(C)CCCCCCCCCC(=O)NC(CSSCC(C(=O)O)NC(=O)CCCCCCCCCN(C)C)C(=O)O.
What is the InChIKey of 3-[[2-Carboxy-2-[10-(dimethylamino)decanoylamino]ethyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]propanoic acid?
The InChIKey is VPTSYTMHMVBWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N4O6S2/c1-33(2)21-17-13-9-5-7-11-15-19-27(35)31-25(29(37)38)23-41-42-24-26(30(39)40)32-28(36)20-16-12-8-6-10-14-18-22-34(3)4/h25-26H,5-24H2,1-4H3,(H,31,35)(H,32,36)(H,37,38)(H,39,40).
What are the key properties of 3-[[2-Carboxy-2-[10-(dimethylamino)decanoylamino]ethyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]propanoic acid?
3-[[2-Carboxy-2-[10-(dimethylamino)decanoylamino]ethyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]propanoic acid has a molecular weight of 634.90 g/mol, XLogP of 0.70, 29 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-Carboxy-2-[10-(dimethylamino)decanoylamino]ethyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]propanoic acid is sourced from PubChem (CID 89495809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).