4-[[3-carboxy-3-[13-(dimethylamino)tridecanoylamino]propyl]disulfanyl]-2-[13-(dimethylamino)tridecanoylamino]butanoic acid

C38H74N4O6S2 — CID 89495879

IUPAC4-[[3-carboxy-3-[13-(dimethylamino)tridecanoylamino]propyl]disulfanyl]-2-[13-(dimethylamino)tridecanoylamino]butanoic acid
SMILESCN(C)CCCCCCCCCCCCC(=O)NC(CCSSCCC(NC(=O)CCCCCCCCCCCCN(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C38H74N4O6S2/c1-41(2)29-23-19-15-11-7-5-9-13-17-21-25-35(43)39-33(37(45)46)27-31-49-50-32-28-34(38(47)48)40-36(44)26-22-18-14-10-6-8-12-16-20-24-30-42(3)4/h33-34H,5-32H2,1-4H3,(H,39,43)(H,40,44)(H,45,46)(H,47,48)
InChIKeyNTZNEZLNHPTXHB-UHFFFAOYSA-N
MW747.17 g/mol
LogP7.99
Rot. Bonds37

About 4-[[3-carboxy-3-[13-(dimethylamino)tridecanoylamino]propyl]disulfanyl]-2-[13-(dimethylamino)tridecanoylamino]butanoic acid

4-[[3-carboxy-3-[13-(dimethylamino)tridecanoylamino]propyl]disulfanyl]-2-[13-(dimethylamino)tridecanoylamino]butanoic acid (PubChem CID 89495879) has the molecular formula C38H74N4O6S2 and a molecular weight of 747.17 g/mol. Its IUPAC name is 4-[[3-carboxy-3-[13-(dimethylamino)tridecanoylamino]propyl]disulfanyl]-2-[13-(dimethylamino)tridecanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-carboxy-3-[13-(dimethylamino)tridecanoylamino]propyl]disulfanyl]-2-[13-(dimethylamino)tridecanoylamino]butanoic acid
PubChem CID89495879
Molecular FormulaC38H74N4O6S2
Molecular Weight747.17 g/mol
Exact Mass746.50
IUPAC Name4-[[3-carboxy-3-[13-(dimethylamino)tridecanoylamino]propyl]disulfanyl]-2-[13-(dimethylamino)tridecanoylamino]butanoic acid
SMILESCN(C)CCCCCCCCCCCCC(=O)NC(CCSSCCC(NC(=O)CCCCCCCCCCCCN(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C38H74N4O6S2/c1-41(2)29-23-19-15-11-7-5-9-13-17-21-25-35(43)39-33(37(45)46)27-31-49-50-32-28-34(38(47)48)40-36(44)26-22-18-14-10-6-8-12-16-20-24-30-42(3)4/h33-34H,5-32H2,1-4H3,(H,39,43)(H,40,44)(H,45,46)(H,47,48)
InChIKeyNTZNEZLNHPTXHB-UHFFFAOYSA-N
XLogP7.99
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.17
LogP ≤ 57.99
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'}

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Related Compounds

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
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-[13-(dimethylamino)tridecanoylamino]propyl]disulfanyl]-2-[13-(dimethylamino)tridecanoylamino]butanoic acid?
The IUPAC name of 4-[[3-carboxy-3-[13-(dimethylamino)tridecanoylamino]propyl]disulfanyl]-2-[13-(dimethylamino)tridecanoylamino]butanoic acid (CID 89495879) is 4-[[3-carboxy-3-[13-(dimethylamino)tridecanoylamino]propyl]disulfanyl]-2-[13-(dimethylamino)tridecanoylamino]butanoic acid.
What is the SMILES notation for 4-[[3-carboxy-3-[13-(dimethylamino)tridecanoylamino]propyl]disulfanyl]-2-[13-(dimethylamino)tridecanoylamino]butanoic acid?
The canonical SMILES for 4-[[3-carboxy-3-[13-(dimethylamino)tridecanoylamino]propyl]disulfanyl]-2-[13-(dimethylamino)tridecanoylamino]butanoic acid is CN(C)CCCCCCCCCCCCC(=O)NC(CCSSCCC(NC(=O)CCCCCCCCCCCCN(C)C)C(=O)O)C(=O)O.
What is the InChIKey of 4-[[3-carboxy-3-[13-(dimethylamino)tridecanoylamino]propyl]disulfanyl]-2-[13-(dimethylamino)tridecanoylamino]butanoic acid?
The InChIKey is NTZNEZLNHPTXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74N4O6S2/c1-41(2)29-23-19-15-11-7-5-9-13-17-21-25-35(43)39-33(37(45)46)27-31-49-50-32-28-34(38(47)48)40-36(44)26-22-18-14-10-6-8-12-16-20-24-30-42(3)4/h33-34H,5-32H2,1-4H3,(H,39,43)(H,40,44)(H,45,46)(H,47,48).
What are the key properties of 4-[[3-carboxy-3-[13-(dimethylamino)tridecanoylamino]propyl]disulfanyl]-2-[13-(dimethylamino)tridecanoylamino]butanoic acid?
4-[[3-carboxy-3-[13-(dimethylamino)tridecanoylamino]propyl]disulfanyl]-2-[13-(dimethylamino)tridecanoylamino]butanoic acid has a molecular weight of 747.17 g/mol, XLogP of 7.99, 37 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-carboxy-3-[13-(dimethylamino)tridecanoylamino]propyl]disulfanyl]-2-[13-(dimethylamino)tridecanoylamino]butanoic acid is sourced from PubChem (CID 89495879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).