1rne
TL;DR: 1rne (CAS 114469-22-6) is a chemical compound with molecular formula C39H63N5O6S and molecular weight 729.4499 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide
Also Known As: 1rne, Cgp 38560, [[[3-(2-METHYL-PROPANE-2-SULFONYL)-1-BENZENYL]-2-PROPYL]-CARBONYL-HISTIDYL]-AMINO-[CYCLOHEXYLMETHYL]-[2-HYDROXY-4-ISOPROPYL]-PENTAN-5-OIC ACID BUTYLAMIDE, (2S,4S,5S)-5-((S)-2-((S)-2-benzyl-3-(tert-butylsulfonyl)propanamido)-3-(1H-imidazol-5-yl)propanamido)-N-butyl-6-cyclohexyl-4-hydroxy-2-isopropylhexanamide, (2S,4S,5S)-5-[(2S)-2-[(2S)-2-benzyl-3-[(2-methylpropane-2-)sulfonyl]propanamido]-3-(1H-imidazol-4-yl)propanamido]-N-butyl-6-cyclohexyl-4-hydroxy-2-(propan-2-yl)hexanamide
Technical Specifications
| Molecular Formula | C39H63N5O6S |
| Molecular Weight | 729.4499 g/mol |
| XLogP | 6.1 |
| Topological Polar Surface Area (TPSA) | 179.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 21 |
| Exact Mass | 729.4499 Da |
| Heavy Atoms | 51 |
| Complexity | 1170.0 |
| SMILES | CCCCNC(=O)[C@@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=CC=C3)CS(=O)(=O)C(C)(C)C)O)C(C)C |
| InChIKey | GGKXIITZBSPCQP-IZIWAXSGSA-N |
Chemical Property Profile of 1rne
Property Insights of 1rne
The XLogP value of 6.1 indicates that 1rne is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 179.0 Ų indicates high polarity, suggesting 1rne may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 1rne has 5 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of 1rne?
The CAS number of 1rne is 114469-22-6.
What is the molecular formula of 1rne?
The molecular formula of 1rne is C39H63N5O6S.
What is the molecular weight of 1rne?
The molecular weight of 1rne is 729.4499 g/mol.
Where can I buy 1rne?
You can request a quote for 1rne directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1rne?
Yes, CoreyChem provides custom synthesis services for 1rne and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.