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IUPAC(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
| Property | Value | Unit | Source |
|---|---|---|---|
| Formal charge | 0 | — | pubchem |
| Molecular formula | C43H66N12O12S2 | — | pubchem |
| Molecular weight | 1007.21 | g/mol | chembl |
| 1007.2 | g/mol | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| Melting point | 192-194 ℃ | — | pubchem |
| Water solubility | Soluble in water, butanol | — | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| XLogP | -2.6 | — | pubchem |
| MolLogP (Crippen) | -3.609 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| H-bond acceptors | 15 | — | pubchem |
| H-bond donors | 12 | — | pubchem |
| Rotatable bonds | 17 | — | pubchem |
| Polar surface area (TPSA) | 450 | Ų | pubchem |
| Lipinski violations | 3 | — | rdkit |
| Passes Lipinski rule | No | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| QED (drug-likeness) | 0.067 | — | rdkit |
| Passes Veber rule | No | — | rdkit |
| Fraction Csp³ | 0.605 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Complexity | 1870 | — | pubchem |
| Heavy atom count | 69 | — | pubchem |
| Molar refractivity | 254.4 | cm³/mol | rdkit |
| Surface area (Labute ASA) | 407.1 | Ų | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Aromatic rings | 1 | — | rdkit |
| Aliphatic rings | 2 | — | rdkit |
| Total rings | 3 | — | rdkit |
| Heteroatoms | 26 | — | rdkit |
| Amide bonds | 11 | — | rdkit |
| Stereocenters | 0 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Maximum clinical phase | 4.0 | — | chembl |
| Property | Value | Unit | Source |
|---|---|---|---|
| Rdkit class | Amida | — | rdkit |
The structural core without substituents — useful for comparing chemical families and structure-activity relationships.