About 2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetic acid
2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetic acid (PubChem CID 171442647) has the molecular formula C15H26N8O4
and a molecular weight of 382.43 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetic acid |
|---|
| PubChem CID | 171442647 |
|---|
| Molecular Formula | C15H26N8O4 |
|---|
| Molecular Weight | 382.43 g/mol |
|---|
| Exact Mass | 382.21 |
|---|
| IUPAC Name | 2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetic acid |
|---|
| SMILES | NC(N)=NCCCC[C@H](N)CN(CC(=O)O)C(=O)Cn1ccc(N)nc1=O |
|---|
| InChI | InChI=1S/C15H26N8O4/c16-10(3-1-2-5-20-14(18)19)7-23(9-13(25)26)12(24)8-22-6-4-11(17)21-15(22)27/h4,6,10H,1-3,5,7-9,16H2,(H,25,26)(H2,17,21,27)(H4,18,19,20)/t10-/m0/s1 |
|---|
| InChIKey | BXNQILOAJXMLAM-JTQLQIEISA-N |
|---|
| XLogP | -2.49 |
|---|
| TPSA | 208.94 Ų |
|---|
| H-Bond Donors | 5 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 27 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 382.43 |
| LogP ≤ 5 | -2.49 |
| 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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Analyze 2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetic acid 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-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetic acid (CID 171442647) is 2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetic acid is NC(N)=NCCCC[C@H](N)CN(CC(=O)O)C(=O)Cn1ccc(N)nc1=O.
What is the InChIKey of 2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetic acid?
The InChIKey is BXNQILOAJXMLAM-JTQLQIEISA-N. The full InChI is InChI=1S/C15H26N8O4/c16-10(3-1-2-5-20-14(18)19)7-23(9-13(25)26)12(24)8-22-6-4-11(17)21-15(22)27/h4,6,10H,1-3,5,7-9,16H2,(H,25,26)(H2,17,21,27)(H4,18,19,20)/t10-/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetic acid?
2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetic acid has a molecular weight of 382.43 g/mol, XLogP of -2.49, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 171442647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).