EE 581
TL;DR: EE 581 (CAS 141949-00-0) is a chemical compound with molecular formula C49H65N13O11S2 and molecular weight 1075.4368 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(2S)-2-[[(2R)-3-[(1aR)-1a,2-dihydrothiireno[2,3-b]indol-6b-yl]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-azidophenyl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-N-[(2S,3R)-1-[[(2R)-2-(1,3-dihydroxybutan-2-ylamino)-3-sulfanylpropanoyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-iminohexanamide
Also Known As: EE 581, Phe(N3)-cys-tyr-trp-lys-thr-cys-thr-ol, Azidophenylalanyl-cysteinyl-tyrosyl-tryptophyl-lysyl-threonyl-cysteinyl-threonin-ol, (2S)-2-[[(2R)-3-[(1aR)-1a,2-dihydrothiireno[2,3-b]indol-6b-yl]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-azidophenyl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-N-[(2S,3R)-1-[[(2R)-2-(1,3-dihydroxybutan-2-ylamino)-3-sulfanylpropanoyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-iminohexanamide, (2S)-2-((2R)-2-((S)-2-((S)-2-((R)-2-amino-3-(4-azidophenyl)propanamido)propanamido)-3-(4-hydroxyphenyl)propanamido)-3-((1aR)-1a,2-dihydro-6bH-thiireno[2,3-b]indol-6b-yl)propanamido)-N-((2S,3R)-1-((2R)-2-((1,3-dihydroxybutan-2-yl)amino)-3-mercaptopropanamido)-3-hydroxy-1-oxobutan-2-yl)-6-iminohexanamide
Technical Specifications
| Molecular Formula | C49H65N13O11S2 |
| Molecular Weight | 1075.4368 g/mol |
| XLogP | 1.3 |
| Topological Polar Surface Area (TPSA) | 387.0 Ų |
| Hydrogen Bond Donors | 15 |
| Hydrogen Bond Acceptors | 19 |
| Rotatable Bonds | 29 |
| Exact Mass | 1075.4368 Da |
| Heavy Atoms | 75 |
| Complexity | 2030.0 |
| SMILES | C[C@H]([C@@H](C(=O)NC(=O)[C@H](CS)NC(CO)C(C)O)NC(=O)[C@H](CCCC=N)NC(=O)[C@@H](CC12[C@@H](S1)NC3=CC=CC=C23)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C)NC(=O)[C@@H](CC5=CC=C(C=C5)N=[N+]=[N-])N)O |
| InChIKey | UMMVUDFAAZGEKC-LOWOIFONSA-N |
Chemical Property Profile of EE 581
Property Insights of EE 581
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for EE 581. The TPSA of 387.0 Ų indicates high polarity, suggesting EE 581 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, EE 581 has 15 hydrogen bond donor(s) and 19 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of EE 581?
The CAS number of EE 581 is 141949-00-0.
What is the molecular formula of EE 581?
The molecular formula of EE 581 is C49H65N13O11S2.
What is the molecular weight of EE 581?
The molecular weight of EE 581 is 1075.4368 g/mol.
Where can I buy EE 581?
You can request a quote for EE 581 directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for EE 581?
Yes, CoreyChem provides custom synthesis services for EE 581 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.