Ro31-8458
TL;DR: Ro31-8458 (CAS 128962-64-1) is a chemical compound with molecular formula C30H41N5O6S and molecular weight 599.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Also Known As: Ro31-8458, Ro 31-8458, Carbamic acid, ((1S)-3-amino-1-((((1S,2R)-3-((4R)-4-(((1,1-dimethylethyl)amino)carbonyl)-3-thiazolidinyl)-2-hydroxy-1-(phenylmethyl)propyl)amino)carbonyl)-3-oxopropyl)-, phenylmethyl ester, benzyl[(1s)-3-amino-1-({(1s,2r)-1-benzyl-3-[(4r)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-2-hydroxypropyl}carbamoyl)-3-oxopropyl]carbamate(non-preferred name), (2S)-2-{[(Benzyloxy)(hydroxy)methylidene]amino}-N~1~-[(2S,3R)-4-{(4R)-4-[(tert-butylimino)(hydroxy)methyl]-1,3-thiazolidin-3-yl}-3-hydroxy-1-phenylbutan-2-yl]butanediimidic acid
| Molecular Formula | C30H41N5O6S |
|---|---|
| Molecular Weight | 599.28 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 188.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 15 |
| Exact Mass | 599.2778 |
| Heavy Atoms | 42 |
| Complexity | 903.0 |
Chemical Identifiers
| CAS Number | 128962-64-1 |
|---|---|
| SMILES | CC(C)(C)NC(=O)[C@@H]1CSCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O |
| InChIKey | BWLPGRRDAWVDGO-OJJQZRKESA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ro31-8458 (CAS 128962-64-1), with molecular formula C30H41N5O6S and molecular weight 599.28 g/mol. IUPAC: benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.
Chemical Property Profile of Ro31-8458
Property Insights of Ro31-8458
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ro31-8458. The TPSA of 188.0 Ų indicates high polarity, suggesting Ro31-8458 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ro31-8458 has 5 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 Ro31-8458?
The CAS number of Ro31-8458 is 128962-64-1.
What is the molecular formula of Ro31-8458?
The molecular formula of Ro31-8458 is C30H41N5O6S.
What is the molecular weight of Ro31-8458?
The molecular weight of Ro31-8458 is 599.28 g/mol.
Where can I buy Ro31-8458?
You can request a quote for Ro31-8458 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ro31-8458?
Yes, KEHONG BIO provides custom synthesis services for Ro31-8458 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.