3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-(2-isothiocyanatoethoxy)ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate

C22H41N5O7S2 — CID 156685361

IUPAC3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-(2-isothiocyanatoethoxy)ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCCC(C)(C)C(=O)NC(CC(=O)NCCOCCN=C=S)C(=O)NCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C22H41N5O7S2/c1-6-22(2,3)21(30)26-18(16-19(28)24-10-14-34-13-9-23-17-35)20(29)25-8-12-27(4,5)11-7-15-36(31,32)33/h18H,6-16H2,1-5H3,(H3-,24,25,26,28,29,30,31,32,33)
InChIKeyWLFLNWDGPTUWQX-UHFFFAOYSA-N
MW551.73 g/mol
LogP-0.34
Rot. Bonds19

About 3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-(2-isothiocyanatoethoxy)ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate

3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-(2-isothiocyanatoethoxy)ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 156685361) has the molecular formula C22H41N5O7S2 and a molecular weight of 551.73 g/mol. Its IUPAC name is 3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-(2-isothiocyanatoethoxy)ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-(2-isothiocyanatoethoxy)ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate
PubChem CID156685361
Molecular FormulaC22H41N5O7S2
Molecular Weight551.73 g/mol
Exact Mass551.24
IUPAC Name3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-(2-isothiocyanatoethoxy)ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCCC(C)(C)C(=O)NC(CC(=O)NCCOCCN=C=S)C(=O)NCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C22H41N5O7S2/c1-6-22(2,3)21(30)26-18(16-19(28)24-10-14-34-13-9-23-17-35)20(29)25-8-12-27(4,5)11-7-15-36(31,32)33/h18H,6-16H2,1-5H3,(H3-,24,25,26,28,29,30,31,32,33)
InChIKeyWLFLNWDGPTUWQX-UHFFFAOYSA-N
XLogP-0.34
TPSA166.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.73
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-(2-isothiocyanatoethoxy)ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-(2-isothiocyanatoethoxy)ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate (CID 156685361) is 3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-(2-isothiocyanatoethoxy)ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-(2-isothiocyanatoethoxy)ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-(2-isothiocyanatoethoxy)ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate is CCC(C)(C)C(=O)NC(CC(=O)NCCOCCN=C=S)C(=O)NCC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-(2-isothiocyanatoethoxy)ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is WLFLNWDGPTUWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O7S2/c1-6-22(2,3)21(30)26-18(16-19(28)24-10-14-34-13-9-23-17-35)20(29)25-8-12-27(4,5)11-7-15-36(31,32)33/h18H,6-16H2,1-5H3,(H3-,24,25,26,28,29,30,31,32,33).
What are the key properties of 3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-(2-isothiocyanatoethoxy)ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate?
3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-(2-isothiocyanatoethoxy)ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 551.73 g/mol, XLogP of -0.34, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-(2-isothiocyanatoethoxy)ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 156685361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).