BDC2.5 mimotope

Chemical Information
| CAS Number | 1370451-15-2 |
| PubChem CID | 171904664 |
| IUPAC Name | (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid |
| Molecular Formula | C58H85N19O14S |
| Molecular Weight | 1304.5 |
| XLogP | -4.1 |
| Topological Polar Surface Area | 546 |
| Hydrogen Bond Donor Count | 17 |
| Hydrogen Bond Acceptor Count | 19 |
| Rotatable Bond Count | 37 |
| Heavy Atom Count | 92 |
| Formal Charge | 0 |
| Complexity | 2610 |
| Property | Value |
|---|---|
| Molecular Weight | 1304.5 |
| XLogP3 | -4.1 |
| Hydrogen Bond Donor Count | 17 |
| Hydrogen Bond Acceptor Count | 19 |
| Rotatable Bond Count | 37 |
| Exact Mass | 1303.62440964 |
| Monoisotopic Mass | 1303.62440964 |
| Topological Polar Surface Area | 546 Ų |
| Heavy Atom Count | 92 |
| Formal Charge | 0 |
| Complexity | 2610 |
| 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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