About 2-amino-N-[2-[2-[2-[2-[(2-amino-2-oxoethyl)-propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-3-sulfanylpropanamide
2-amino-N-[2-[2-[2-[2-[(2-amino-2-oxoethyl)-propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-3-sulfanylpropanamide (PubChem CID 58785832) has the molecular formula C16H31N5O6S
and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-amino-N-[2-[2-[2-[2-[(2-amino-2-oxoethyl)-propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-3-sulfanylpropanamide.
Molecular Properties
| Compound Name | 2-amino-N-[2-[2-[2-[2-[(2-amino-2-oxoethyl)-propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-3-sulfanylpropanamide |
|---|
| PubChem CID | 58785832 |
|---|
| Molecular Formula | C16H31N5O6S |
|---|
| Molecular Weight | 421.52 g/mol |
|---|
| Exact Mass | 421.20 |
|---|
| IUPAC Name | 2-amino-N-[2-[2-[2-[2-[(2-amino-2-oxoethyl)-propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-3-sulfanylpropanamide |
|---|
| SMILES | CCC(=O)N(CCNC(=O)COCCOCCNC(=O)C(N)CS)CC(N)=O |
|---|
| InChI | InChI=1S/C16H31N5O6S/c1-2-15(24)21(9-13(18)22)5-3-19-14(23)10-27-8-7-26-6-4-20-16(25)12(17)11-28/h12,28H,2-11,17H2,1H3,(H2,18,22)(H,19,23)(H,20,25) |
|---|
| InChIKey | YJGOUSHSZAUPQL-UHFFFAOYSA-N |
|---|
| XLogP | -2.77 |
|---|
| TPSA | 166.08 Ų |
|---|
| H-Bond Donors | 5 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 16 |
|---|
| Heavy Atoms | 28 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 421.52 |
| LogP ≤ 5 | -2.77 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
|---|
Analyze 2-amino-N-[2-[2-[2-[2-[(2-amino-2-oxoethyl)-propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-3-sulfanylpropanamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-amino-N-[2-[2-[2-[2-[(2-amino-2-oxoethyl)-propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-3-sulfanylpropanamide?
The IUPAC name of 2-amino-N-[2-[2-[2-[2-[(2-amino-2-oxoethyl)-propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-3-sulfanylpropanamide (CID 58785832) is 2-amino-N-[2-[2-[2-[2-[(2-amino-2-oxoethyl)-propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-3-sulfanylpropanamide.
What is the SMILES notation for 2-amino-N-[2-[2-[2-[2-[(2-amino-2-oxoethyl)-propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-3-sulfanylpropanamide?
The canonical SMILES for 2-amino-N-[2-[2-[2-[2-[(2-amino-2-oxoethyl)-propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-3-sulfanylpropanamide is CCC(=O)N(CCNC(=O)COCCOCCNC(=O)C(N)CS)CC(N)=O.
What is the InChIKey of 2-amino-N-[2-[2-[2-[2-[(2-amino-2-oxoethyl)-propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-3-sulfanylpropanamide?
The InChIKey is YJGOUSHSZAUPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O6S/c1-2-15(24)21(9-13(18)22)5-3-19-14(23)10-27-8-7-26-6-4-20-16(25)12(17)11-28/h12,28H,2-11,17H2,1H3,(H2,18,22)(H,19,23)(H,20,25).
What are the key properties of 2-amino-N-[2-[2-[2-[2-[(2-amino-2-oxoethyl)-propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-3-sulfanylpropanamide?
2-amino-N-[2-[2-[2-[2-[(2-amino-2-oxoethyl)-propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-3-sulfanylpropanamide has a molecular weight of 421.52 g/mol, XLogP of -2.77, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[2-[2-[2-[(2-amino-2-oxoethyl)-propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-3-sulfanylpropanamide is sourced from PubChem (CID 58785832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).