Thioether-cyclized helix B peptide, CHBP

Chemical Information
| CAS Number | 1453840-35-1 |
| PubChem CID | 169450747 |
| IUPAC Name | 3-[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38R)-29-(2-amino-2-oxoethyl)-5,11-bis(3-amino-3-oxopropyl)-38-carbamoyl-17-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-32,35-bis(hydroxymethyl)-23-methyl-14,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-8-yl]propanoic acid |
| Molecular Formula | C56H93N19O22S |
| Molecular Weight | 1416.5 |
| XLogP | -8.2 |
| Topological Polar Surface Area | 726 |
| Hydrogen Bond Donor Count | 22 |
| Hydrogen Bond Acceptor Count | 24 |
| Rotatable Bond Count | 25 |
| Heavy Atom Count | 98 |
| Formal Charge | 0 |
| Complexity | 2920 |
| Property | Value |
|---|---|
| Molecular Weight | 1416.5 |
| XLogP3 | -8.2 |
| Hydrogen Bond Donor Count | 22 |
| Hydrogen Bond Acceptor Count | 24 |
| Rotatable Bond Count | 25 |
| Exact Mass | 1415.64632684 |
| Monoisotopic Mass | 1415.64632684 |
| Topological Polar Surface Area | 726 Ų |
| Heavy Atom Count | 98 |
| Formal Charge | 0 |
| Complexity | 2920 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 12 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
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