2-[[4-[2-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoic acid

C21H35N3O4S5 — CID 175840851

IUPAC2-[[4-[2-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoic acid
SMILESCCSC(=S)SC(C)(C#N)CCC(=O)NCCSSC(C)(C)CCC(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C21H35N3O4S5/c1-7-30-19(29)32-21(5,14-22)11-8-16(25)23-12-13-31-33-20(3,4)10-9-17(26)24(6)15(2)18(27)28/h15H,7-13H2,1-6H3,(H,23,25)(H,27,28)
InChIKeyUHBILVLPDXTHCD-UHFFFAOYSA-N
MW553.86 g/mol
LogP4.81
Rot. Bonds15

About 2-[[4-[2-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoic acid

2-[[4-[2-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoic acid (PubChem CID 175840851) has the molecular formula C21H35N3O4S5 and a molecular weight of 553.86 g/mol. Its IUPAC name is 2-[[4-[2-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoic acid
PubChem CID175840851
Molecular FormulaC21H35N3O4S5
Molecular Weight553.86 g/mol
Exact Mass553.12
IUPAC Name2-[[4-[2-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoic acid
SMILESCCSC(=S)SC(C)(C#N)CCC(=O)NCCSSC(C)(C)CCC(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C21H35N3O4S5/c1-7-30-19(29)32-21(5,14-22)11-8-16(25)23-12-13-31-33-20(3,4)10-9-17(26)24(6)15(2)18(27)28/h15H,7-13H2,1-6H3,(H,23,25)(H,27,28)
InChIKeyUHBILVLPDXTHCD-UHFFFAOYSA-N
XLogP4.81
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.86
LogP ≤ 54.81
H-Bond Donors ≤ 52
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide
CID 145127305
N-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide
CID 172516712
4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid
CID 118283332
4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[1-(propan-2-yloxymethylamino)ethyl]pentanamide;ethane;3-methoxy-3-methylbutan-1-ol;2-methylpropane
CID 177172487
4-cyano-4-dodecylsulfanylcarbothioylsulfanyl-N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]pentanamide
CID 166529774
4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CID 158249922
4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
CID 134500682
N-[2-(tert-butyldisulfanyl)ethyl]-4,4-dimethylpentanamide
CID 88559041
3-[2-[(4-cyano-4,5-dimethylhexanoyl)amino]ethyldisulfanyl]propanoyl fluoride
CID 171520126
4-cyano-4-(2,2,5,5-tetramethylhexylsulfanylcarbothioylsulfanyl)pentanoic acid
CID 146188350
N-[5-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxypentyl]-4-[4-[4-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2,2,4-trimethylpentanamide
CID 144786307
2-[methyl-[3-[2-[2-[2-(propanoylamino)ethylcarbamothioylamino]ethoxy]ethoxy]propanoyl]amino]propanoic acid
CID 175867349

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[4-[2-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoic acid (CID 175840851) is 2-[[4-[2-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[4-[2-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[4-[2-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoic acid is CCSC(=S)SC(C)(C#N)CCC(=O)NCCSSC(C)(C)CCC(=O)N(C)C(C)C(=O)O.
What is the InChIKey of 2-[[4-[2-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoic acid?
The InChIKey is UHBILVLPDXTHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4S5/c1-7-30-19(29)32-21(5,14-22)11-8-16(25)23-12-13-31-33-20(3,4)10-9-17(26)24(6)15(2)18(27)28/h15H,7-13H2,1-6H3,(H,23,25)(H,27,28).
What are the key properties of 2-[[4-[2-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoic acid?
2-[[4-[2-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoic acid has a molecular weight of 553.86 g/mol, XLogP of 4.81, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoic acid is sourced from PubChem (CID 175840851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).