Cemadotin
TL;DR: Cemadotin (CAS 159776-69-9) is a chemical compound with molecular formula C35H56N6O5 and molecular weight 640.43 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S)-1-benzyl-N-[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
Also Known As: Cemadotin, CEMADOTIN HYDROCHLORIDE, 159776-69-9 (free base), NSC D-669356, Cemadotin hydrochloride < Prop INNM >
| Molecular Formula | C35H56N6O5 |
|---|---|
| Molecular Weight | 640.43 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 122.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 13 |
| Exact Mass | 640.4312 |
| Heavy Atoms | 46 |
| Complexity | 1070.0 |
Chemical Identifiers
| CAS Number | 159776-69-9 |
|---|---|
| SMILES | CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N(C(=O)[C@@H]2CCCN2CC3=CC=CC=C3)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C)NC |
| InChIKey | LSIZJZZMXCWHBR-IIZANFQQSA-N |
Product Overview
Cemadotin (CAS 159776-69-9), with molecular formula C35H56N6O5 and molecular weight 640.43 g/mol. IUPAC: (2S)-1-benzyl-N-[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
Chemical Property Profile of Cemadotin
Property Insights of Cemadotin
The XLogP value of 4.5 indicates that Cemadotin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 122.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Cemadotin. Following Lipinski's Rule of Five, Cemadotin has 2 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Cemadotin?
The CAS number of Cemadotin is 159776-69-9.
What is the molecular formula of Cemadotin?
The molecular formula of Cemadotin is C35H56N6O5.
What is the molecular weight of Cemadotin?
The molecular weight of Cemadotin is 640.43 g/mol.
Where can I buy Cemadotin?
You can request a quote for Cemadotin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Cemadotin?
Yes, KEHONG BIO provides custom synthesis services for Cemadotin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.