3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-N-[2-[[3-(methylamino)-3-oxopropyl]disulfanyl]ethyl]propanamide

C15H29N5O5S2 — CID 118362426

IUPAC3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-N-[2-[[3-(methylamino)-3-oxopropyl]disulfanyl]ethyl]propanamide
SMILESCNC(=O)CCSSCCNC(=O)CCOCCOCCOCCN=[N+]=[N-]
InChIInChI=1S/C15H29N5O5S2/c1-17-14(21)3-12-26-27-13-5-18-15(22)2-6-23-8-10-25-11-9-24-7-4-19-20-16/h2-13H2,1H3,(H,17,21)(H,18,22)
InChIKeyBRHGUXYGQJVYRN-UHFFFAOYSA-N
MW423.56 g/mol
LogP1.37
Rot. Bonds19

About 3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-N-[2-[[3-(methylamino)-3-oxopropyl]disulfanyl]ethyl]propanamide

3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-N-[2-[[3-(methylamino)-3-oxopropyl]disulfanyl]ethyl]propanamide (PubChem CID 118362426) has the molecular formula C15H29N5O5S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-N-[2-[[3-(methylamino)-3-oxopropyl]disulfanyl]ethyl]propanamide.

Molecular Properties

Compound Name3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-N-[2-[[3-(methylamino)-3-oxopropyl]disulfanyl]ethyl]propanamide
PubChem CID118362426
Molecular FormulaC15H29N5O5S2
Molecular Weight423.56 g/mol
Exact Mass423.16
IUPAC Name3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-N-[2-[[3-(methylamino)-3-oxopropyl]disulfanyl]ethyl]propanamide
SMILESCNC(=O)CCSSCCNC(=O)CCOCCOCCOCCN=[N+]=[N-]
InChIInChI=1S/C15H29N5O5S2/c1-17-14(21)3-12-26-27-13-5-18-15(22)2-6-23-8-10-25-11-9-24-7-4-19-20-16/h2-13H2,1H3,(H,17,21)(H,18,22)
InChIKeyBRHGUXYGQJVYRN-UHFFFAOYSA-N
XLogP1.37
TPSA134.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

tris[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-hydroxyphosphanium
CID 170560241
3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-(2,2-dimethylpropyl)propanamide
CID 168855341
5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 154016852
1-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane;4-[[dimethyl-[4-oxo-4-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]butyl]silyl]oxy-dimethylsilyl]-N-methylbutanamide
CID 164979771
tert-butyl N-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]-2-[[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 164702959
N-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-bromoacetamide
CID 77078486
3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(diiodoamino)pentyl]propanamide
CID 90446025
3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-(10-cyclopentyldecyl)propanamide
CID 118282717
3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 77078450
3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 59103378
4-amino-N,N'-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide
CID 170098519
N-[2-(2-azidoethoxy)ethyl]hexadecanamide
CID 141376233

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-N-[2-[[3-(methylamino)-3-oxopropyl]disulfanyl]ethyl]propanamide?
The IUPAC name of 3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-N-[2-[[3-(methylamino)-3-oxopropyl]disulfanyl]ethyl]propanamide (CID 118362426) is 3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-N-[2-[[3-(methylamino)-3-oxopropyl]disulfanyl]ethyl]propanamide.
What is the SMILES notation for 3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-N-[2-[[3-(methylamino)-3-oxopropyl]disulfanyl]ethyl]propanamide?
The canonical SMILES for 3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-N-[2-[[3-(methylamino)-3-oxopropyl]disulfanyl]ethyl]propanamide is CNC(=O)CCSSCCNC(=O)CCOCCOCCOCCN=[N+]=[N-].
What is the InChIKey of 3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-N-[2-[[3-(methylamino)-3-oxopropyl]disulfanyl]ethyl]propanamide?
The InChIKey is BRHGUXYGQJVYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O5S2/c1-17-14(21)3-12-26-27-13-5-18-15(22)2-6-23-8-10-25-11-9-24-7-4-19-20-16/h2-13H2,1H3,(H,17,21)(H,18,22).
What are the key properties of 3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-N-[2-[[3-(methylamino)-3-oxopropyl]disulfanyl]ethyl]propanamide?
3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-N-[2-[[3-(methylamino)-3-oxopropyl]disulfanyl]ethyl]propanamide has a molecular weight of 423.56 g/mol, XLogP of 1.37, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-N-[2-[[3-(methylamino)-3-oxopropyl]disulfanyl]ethyl]propanamide is sourced from PubChem (CID 118362426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).