3-[[3-oxo-3-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethylamino]propyl]amino]-N-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethyl]propanamide

C18H33N3O8 — CID 58699778

IUPAC3-[[3-oxo-3-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethylamino]propyl]amino]-N-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethyl]propanamide
SMILES[3H]C(=O)COCCOCCNC(=O)CCNCCC(=O)NCCOCCOCC([3H])=O
InChIInChI=1S/C18H33N3O8/c22-7-11-28-15-13-26-9-5-20-17(24)1-3-19-4-2-18(25)21-6-10-27-14-16-29-12-8-23/h7-8,19H,1-6,9-16H2,(H,20,24)(H,21,25)/i7T,8T
InChIKeyVNEJNWBRASMWEL-PTGCLLIWSA-N
MW423.49 g/mol
LogP-1.95
Rot. Bonds22

About 3-[[3-oxo-3-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethylamino]propyl]amino]-N-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethyl]propanamide

3-[[3-oxo-3-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethylamino]propyl]amino]-N-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethyl]propanamide (PubChem CID 58699778) has the molecular formula C18H33N3O8 and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-[[3-oxo-3-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethylamino]propyl]amino]-N-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethyl]propanamide.

Molecular Properties

Compound Name3-[[3-oxo-3-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethylamino]propyl]amino]-N-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethyl]propanamide
PubChem CID58699778
Molecular FormulaC18H33N3O8
Molecular Weight423.49 g/mol
Exact Mass423.24
IUPAC Name3-[[3-oxo-3-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethylamino]propyl]amino]-N-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethyl]propanamide
SMILES[3H]C(=O)COCCOCCNC(=O)CCNCCC(=O)NCCOCCOCC([3H])=O
InChIInChI=1S/C18H33N3O8/c22-7-11-28-15-13-26-9-5-20-17(24)1-3-19-4-2-18(25)21-6-10-27-14-16-29-12-8-23/h7-8,19H,1-6,9-16H2,(H,20,24)(H,21,25)/i7T,8T
InChIKeyVNEJNWBRASMWEL-PTGCLLIWSA-N
XLogP-1.95
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 5-1.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-oxo-3-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethylamino]propyl]amino]-N-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethyl]propanamide?
The IUPAC name of 3-[[3-oxo-3-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethylamino]propyl]amino]-N-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethyl]propanamide (CID 58699778) is 3-[[3-oxo-3-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethylamino]propyl]amino]-N-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethyl]propanamide.
What is the SMILES notation for 3-[[3-oxo-3-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethylamino]propyl]amino]-N-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethyl]propanamide?
The canonical SMILES for 3-[[3-oxo-3-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethylamino]propyl]amino]-N-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethyl]propanamide is [3H]C(=O)COCCOCCNC(=O)CCNCCC(=O)NCCOCCOCC([3H])=O.
What is the InChIKey of 3-[[3-oxo-3-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethylamino]propyl]amino]-N-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethyl]propanamide?
The InChIKey is VNEJNWBRASMWEL-PTGCLLIWSA-N. The full InChI is InChI=1S/C18H33N3O8/c22-7-11-28-15-13-26-9-5-20-17(24)1-3-19-4-2-18(25)21-6-10-27-14-16-29-12-8-23/h7-8,19H,1-6,9-16H2,(H,20,24)(H,21,25)/i7T,8T.
What are the key properties of 3-[[3-oxo-3-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethylamino]propyl]amino]-N-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethyl]propanamide?
3-[[3-oxo-3-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethylamino]propyl]amino]-N-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethyl]propanamide has a molecular weight of 423.49 g/mol, XLogP of -1.95, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-oxo-3-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethylamino]propyl]amino]-N-[2-[2-(2-oxo-2-tritioethoxy)ethoxy]ethyl]propanamide is sourced from PubChem (CID 58699778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).