About (2R)-2-[2-aminoethyl-[2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
(2R)-2-[2-aminoethyl-[2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 171442578) has the molecular formula C14H23N7O4S
and a molecular weight of 385.45 g/mol. Its IUPAC name is (2R)-2-[2-aminoethyl-[2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
Molecular Properties
| Compound Name | (2R)-2-[2-aminoethyl-[2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
|---|
| PubChem CID | 171442578 |
|---|
| Molecular Formula | C14H23N7O4S |
|---|
| Molecular Weight | 385.45 g/mol |
|---|
| Exact Mass | 385.15 |
|---|
| IUPAC Name | (2R)-2-[2-aminoethyl-[2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
|---|
| SMILES | NCCN(C(=O)Cn1ccc(=O)[nH]c1=S)[C@H](CCCN=C(N)N)C(=O)O |
|---|
| InChI | InChI=1S/C14H23N7O4S/c15-4-7-21(9(12(24)25)2-1-5-18-13(16)17)11(23)8-20-6-3-10(22)19-14(20)26/h3,6,9H,1-2,4-5,7-8,15H2,(H,24,25)(H4,16,17,18)(H,19,22,26)/t9-/m1/s1 |
|---|
| InChIKey | CUMMXPBFRAUOEZ-SECBINFHSA-N |
|---|
| XLogP | -1.80 |
|---|
| TPSA | 185.82 Ų |
|---|
| H-Bond Donors | 5 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 26 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 385.45 |
| LogP ≤ 5 | -1.80 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
Analyze (2R)-2-[2-aminoethyl-[2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic 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 (2R)-2-[2-aminoethyl-[2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2R)-2-[2-aminoethyl-[2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 171442578) is (2R)-2-[2-aminoethyl-[2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2R)-2-[2-aminoethyl-[2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2R)-2-[2-aminoethyl-[2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NCCN(C(=O)Cn1ccc(=O)[nH]c1=S)[C@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2R)-2-[2-aminoethyl-[2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is CUMMXPBFRAUOEZ-SECBINFHSA-N. The full InChI is InChI=1S/C14H23N7O4S/c15-4-7-21(9(12(24)25)2-1-5-18-13(16)17)11(23)8-20-6-3-10(22)19-14(20)26/h3,6,9H,1-2,4-5,7-8,15H2,(H,24,25)(H4,16,17,18)(H,19,22,26)/t9-/m1/s1.
What are the key properties of (2R)-2-[2-aminoethyl-[2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2R)-2-[2-aminoethyl-[2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 385.45 g/mol, XLogP of -1.80, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-aminoethyl-[2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 171442578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).