4-[[3-carboxy-3-[10-(dimethylamino)decanoylamino]propyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]butanoic acid

C32H62N4O6S2 — CID 89495878

IUPAC4-[[3-carboxy-3-[10-(dimethylamino)decanoylamino]propyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]butanoic acid
SMILESCN(C)CCCCCCCCCC(=O)NC(CCSSCCC(NC(=O)CCCCCCCCCN(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C32H62N4O6S2/c1-35(2)23-17-13-9-5-7-11-15-19-29(37)33-27(31(39)40)21-25-43-44-26-22-28(32(41)42)34-30(38)20-16-12-8-6-10-14-18-24-36(3)4/h27-28H,5-26H2,1-4H3,(H,33,37)(H,34,38)(H,39,40)(H,41,42)
InChIKeyQEJXJBZHMANKID-UHFFFAOYSA-N
MW663.00 g/mol
LogP5.65
Rot. Bonds31

About 4-[[3-carboxy-3-[10-(dimethylamino)decanoylamino]propyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]butanoic acid

4-[[3-carboxy-3-[10-(dimethylamino)decanoylamino]propyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]butanoic acid (PubChem CID 89495878) has the molecular formula C32H62N4O6S2 and a molecular weight of 663.00 g/mol. Its IUPAC name is 4-[[3-carboxy-3-[10-(dimethylamino)decanoylamino]propyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-carboxy-3-[10-(dimethylamino)decanoylamino]propyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]butanoic acid
PubChem CID89495878
Molecular FormulaC32H62N4O6S2
Molecular Weight663.00 g/mol
Exact Mass662.41
IUPAC Name4-[[3-carboxy-3-[10-(dimethylamino)decanoylamino]propyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]butanoic acid
SMILESCN(C)CCCCCCCCCC(=O)NC(CCSSCCC(NC(=O)CCCCCCCCCN(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C32H62N4O6S2/c1-35(2)23-17-13-9-5-7-11-15-19-29(37)33-27(31(39)40)21-25-43-44-26-22-28(32(41)42)34-30(38)20-16-12-8-6-10-14-18-24-36(3)4/h27-28H,5-26H2,1-4H3,(H,33,37)(H,34,38)(H,39,40)(H,41,42)
InChIKeyQEJXJBZHMANKID-UHFFFAOYSA-N
XLogP5.65
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.00
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[3-carboxy-3-[10-(dimethylamino)decanoylamino]propyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]butanoic acid with MolForge

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Related Compounds

4-[[3-carboxy-3-[13-(dimethylamino)tridecanoylamino]propyl]disulfanyl]-2-[13-(dimethylamino)tridecanoylamino]butanoic acid
CID 89495879
2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid
CID 130455615
3-[[2-carboxy-2-[14-(dimethylamino)tetradecanoylamino]ethyl]disulfanyl]-2-[14-(dimethylamino)tetradecanoylamino]propanoic acid
CID 89495813
2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid
CID 89495807
3-[[2-carboxy-2-[10-(dimethylamino)decanoylamino]ethyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]propanoic acid
CID 89495809
(2S)-4-[[(3S)-3-carboxy-3-(octanoylamino)propyl]disulfanyl]-2-(octanoylamino)butanoic acid
CID 87455751
2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid
CID 89495866
2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid
CID 129089625
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
16-[[(3S)-1-carboxy-11-(dimethylamino)-4-oxoundecan-3-yl]amino]-16-oxohexadecanoic acid
CID 174606873
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid
CID 130455614

Frequently Asked Questions

What is the IUPAC name of 4-[[3-carboxy-3-[10-(dimethylamino)decanoylamino]propyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]butanoic acid?
The IUPAC name of 4-[[3-carboxy-3-[10-(dimethylamino)decanoylamino]propyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]butanoic acid (CID 89495878) is 4-[[3-carboxy-3-[10-(dimethylamino)decanoylamino]propyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]butanoic acid.
What is the SMILES notation for 4-[[3-carboxy-3-[10-(dimethylamino)decanoylamino]propyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]butanoic acid?
The canonical SMILES for 4-[[3-carboxy-3-[10-(dimethylamino)decanoylamino]propyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]butanoic acid is CN(C)CCCCCCCCCC(=O)NC(CCSSCCC(NC(=O)CCCCCCCCCN(C)C)C(=O)O)C(=O)O.
What is the InChIKey of 4-[[3-carboxy-3-[10-(dimethylamino)decanoylamino]propyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]butanoic acid?
The InChIKey is QEJXJBZHMANKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62N4O6S2/c1-35(2)23-17-13-9-5-7-11-15-19-29(37)33-27(31(39)40)21-25-43-44-26-22-28(32(41)42)34-30(38)20-16-12-8-6-10-14-18-24-36(3)4/h27-28H,5-26H2,1-4H3,(H,33,37)(H,34,38)(H,39,40)(H,41,42).
What are the key properties of 4-[[3-carboxy-3-[10-(dimethylamino)decanoylamino]propyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]butanoic acid?
4-[[3-carboxy-3-[10-(dimethylamino)decanoylamino]propyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]butanoic acid has a molecular weight of 663.00 g/mol, XLogP of 5.65, 31 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-carboxy-3-[10-(dimethylamino)decanoylamino]propyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]butanoic acid is sourced from PubChem (CID 89495878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).