Cistinexine
TL;DR: Cistinexine (CAS 1997-08-6) is a chemical compound with molecular formula C50H62Br4Cl2N6O6S2 and molecular weight 1292.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl N-[(2R)-1-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-[[(2R)-3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate;dihydrochloride
Also Known As: Cistinexine, Rec 15-1884-2, Benzyl N-[(2R)-1-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-[[(2R)-3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate;dihydrochloride, (R-(R*,R*))-Phenylmethyl 5,10-bis(((2,4-dibromo-6-((cyclohexylmethylamino)methyl)phenyl)amino)carbonyl)-3-oxo-1-phenyl-2-oxa-7,8-dithia-4,11-diazadodecan-12-oate, 2-Oxa-7,8-dithia-4,11-diazadodecan-12-oic acid, 5,10-bis(((2,4-dibromo-6-((cyclohexylmethylamino)methyl)phenyl)amino)carbonyl)-3-oxo-1-phenyl-, phenylmethyl ester, dihydrochloride, (R-(R*,R*))-
| Molecular Formula | C50H62Br4Cl2N6O6S2 |
|---|---|
| Molecular Weight | 1292.03 g/mol |
| LogP | 13.6578 |
| Topological Polar Surface Area | 192.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 23 |
| Exact Mass | 1292.0283 |
| Heavy Atoms | 70 |
| Complexity | 1430.0 |
Chemical Identifiers
| CAS Number | 1997-08-6 |
|---|---|
| SMILES | CN(CC1=C(C(=CC(=C1)Br)Br)NC(=O)[C@H](CSSC[C@@H](C(=O)NC2=C(C=C(C=C2Br)Br)CN(C)C3CCCCC3)NC(=O)OCC4=CC=CC=C4)NC(=O)OCC5=CC=CC=C5)C6CCCCC6.Cl.Cl |
| InChIKey | PPEZAAJBUXWMPJ-OWRGXFNZSA-N |
Product Overview
Cistinexine (CAS 1997-08-6), with molecular formula C50H62Br4Cl2N6O6S2 and molecular weight 1292.03 g/mol. IUPAC: benzyl N-[(2R)-1-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-[[(2R)-3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate;dihydrochloride.
Chemical Property Profile of Cistinexine
Property Insights of Cistinexine
The XLogP value of 13.6578 indicates that Cistinexine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 192.0 Ų indicates high polarity, suggesting Cistinexine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Cistinexine has 6 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Cistinexine?
The CAS number of Cistinexine is 1997-08-6.
What is the molecular formula of Cistinexine?
The molecular formula of Cistinexine is C50H62Br4Cl2N6O6S2.
What is the molecular weight of Cistinexine?
The molecular weight of Cistinexine is 1292.03 g/mol.
Where can I buy Cistinexine?
You can request a quote for Cistinexine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Cistinexine?
Yes, KEHONG BIO provides custom synthesis services for Cistinexine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.