ICE Inhibitor IV
TL;DR: ICE Inhibitor IV (CAS 154674-81-4) is a chemical compound with molecular formula C33H42N4O10 and molecular weight 654.29 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(2,6-dimethylbenzoyl)oxy-4-oxopentanoic acid
Also Known As: ICE Inhibitor IV, Caspase-1 Inhibitor IV, BACMK, Boc-D-CMK, J1.079.219C
| Molecular Formula | C33H42N4O10 |
|---|---|
| Molecular Weight | 654.29 g/mol |
| LogP | 1.08734 |
| Topological Polar Surface Area | 217.3 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 16 |
| Exact Mass | 654.2901 |
| Heavy Atoms | 47 |
| Complexity | 1468.4873 |
Chemical Identifiers
| CAS Number | 154674-81-4 |
|---|---|
| SMILES | CC1=C(C(=CC=C1)C)C(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)C |
Product Overview
ICE Inhibitor IV (CAS 154674-81-4), with molecular formula C33H42N4O10 and molecular weight 654.29 g/mol. IUPAC: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(2,6-dimethylbenzoyl)oxy-4-oxopentanoic acid.
Chemical Property Profile of ICE Inhibitor IV
Property Insights of ICE Inhibitor IV
The XLogP value of 1.08734 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ICE Inhibitor IV. The TPSA of 217.3 Ų indicates high polarity, suggesting ICE Inhibitor IV may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, ICE Inhibitor IV has 6 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ICE Inhibitor IV?
The CAS number of ICE Inhibitor IV is 154674-81-4.
What is the molecular formula of ICE Inhibitor IV?
The molecular formula of ICE Inhibitor IV is C33H42N4O10.
What is the molecular weight of ICE Inhibitor IV?
The molecular weight of ICE Inhibitor IV is 654.29 g/mol.
Where can I buy ICE Inhibitor IV?
You can request a quote for ICE Inhibitor IV directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ICE Inhibitor IV?
Yes, KEHONG BIO provides custom synthesis services for ICE Inhibitor IV and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.