Ro 31-8875
TL;DR: Ro 31-8875 (CAS 136522-18-4) is a chemical compound with molecular formula C36H51N5O6 and molecular weight 649.38 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl N-[(2S)-1-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate
Also Known As: Hydroxyethylamine deriv., Ro 31-8875, Ro31-8875, Z-Asn-Phe-psi (CH(OH)CH2N)DIQ-NH-tBu, Z-Asn-Phe-psi [(R)-CH(OH)CH2N]DIQ-NH-tBu
| Molecular Formula | C36H51N5O6 |
|---|---|
| Molecular Weight | 649.38 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 163.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 15 |
| Exact Mass | 649.3839 |
| Heavy Atoms | 47 |
| Complexity | 1040.0 |
Chemical Identifiers
| CAS Number | 136522-18-4 |
|---|---|
| SMILES | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)OCC4=CC=CC=C4)O |
| InChIKey | KWJAFFUEDWUZAR-WOVUZPOESA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ro 31-8875 (CAS 136522-18-4), with molecular formula C36H51N5O6 and molecular weight 649.38 g/mol. IUPAC: benzyl N-[(2S)-1-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate.
Chemical Property Profile of Ro 31-8875
Property Insights of Ro 31-8875
The XLogP value of 3.9 indicates that Ro 31-8875 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 163.0 Ų indicates high polarity, suggesting Ro 31-8875 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ro 31-8875 has 5 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ro 31-8875?
The CAS number of Ro 31-8875 is 136522-18-4.
What is the molecular formula of Ro 31-8875?
The molecular formula of Ro 31-8875 is C36H51N5O6.
What is the molecular weight of Ro 31-8875?
The molecular weight of Ro 31-8875 is 649.38 g/mol.
Where can I buy Ro 31-8875?
You can request a quote for Ro 31-8875 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ro 31-8875?
Yes, KEHONG BIO provides custom synthesis services for Ro 31-8875 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.