Cetrorelix

Chemical Information
Cetrorelix is a synthetic ten-membered oligopeptide comprising N-acetyl-3-(naphthalen-2-yl)-D-alanyl, 4-chloro-D-phenylalanyl, 3-(pyridin-3-yl)-D-alanyl, L-seryl, L-tyrosyl, N5-carbamoyl-D-ornithyl, L-leucyl, L-arginyl, L-prolyl, and D-alaninamide residues coupled in sequence. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast. It has a role as an antineoplastic agent and a GnRH antagonist.
| CAS Number | 120287-85-6 |
| PubChem CID | 25074887 |
| IUPAC Name | (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide |
| Molecular Formula | C70H92ClN17O14 |
| Molecular Weight | 1431.0 |
| XLogP | 1.9 |
| Topological Polar Surface Area | 498 |
| Hydrogen Bond Donor Count | 16 |
| Hydrogen Bond Acceptor Count | 16 |
| Rotatable Bond Count | 38 |
| Heavy Atom Count | 102 |
| Formal Charge | 0 |
| Complexity | 2840 |
| Property | Value |
|---|---|
| Molecular Weight | 1431.0 |
| XLogP3 | 1.9 |
| Hydrogen Bond Donor Count | 16 |
| Hydrogen Bond Acceptor Count | 16 |
| Rotatable Bond Count | 38 |
| Exact Mass | 1429.6698184 |
| Monoisotopic Mass | 1429.6698184 |
| Topological Polar Surface Area | 498 Ų |
| Heavy Atom Count | 102 |
| Formal Charge | 0 |
| Complexity | 2840 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 10 |
| 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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