Icatibant acetate
TL;DR: Icatibant acetate (CAS 138614-30-9) is a chemical compound with molecular formula C61H93N19O15S and molecular weight 1363.68 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S)-2-[[(3aS,7aS)-1-[2-[(2S)-2-[[(2S)-2-[[2-[[(4R)-1-[1-[2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;acetic acid
Also Known As: Icatibant acetate, Icatibant, Icatibant acetate [USAN], HOE 140, L-Arginine, D-arginyl-L-arginyl-L-prolyl-(4R)-4-hydroxy-L-prolylglycyl-3-(2-thienyl)-L-alanyl-L-seryl-(3R)-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-(2S,3aS,7aS)-octahydro-1H-indole-2-carbonyl-, acetate (salt)
| Molecular Formula | C61H93N19O15S |
|---|---|
| Molecular Weight | 1363.68 g/mol |
| LogP | -4.93 |
| Topological Polar Surface Area | 589.0 Ų |
| Hydrogen Bond Donors | 16 |
| Hydrogen Bond Acceptors | 20 |
| Rotatable Bonds | 30 |
| Exact Mass | 1363.6819 |
| Heavy Atoms | 96 |
| Complexity | 2750.0 |
Chemical Identifiers
| CAS Number | 138614-30-9 |
|---|---|
| SMILES | CC(=O)O.C1CC[C@H]2[C@@H](C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CS5)NC(=O)CNC(=O)C6C[C@H](CN6C(=O)C7CCCN7C(=O)C(CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O |
| InChIKey | HKMZRZUEADSZDQ-QNQUGUDESA-N |
Product Overview
Icatibant acetate (CAS 138614-30-9), with molecular formula C61H93N19O15S and molecular weight 1363.68 g/mol. IUPAC: (2S)-2-[[(3aS,7aS)-1-[2-[(2S)-2-[[(2S)-2-[[2-[[(4R)-1-[1-[2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;acetic acid.
Chemical Property Profile of Icatibant acetate
Property Insights of Icatibant acetate
The XLogP value of -4.93 indicates that Icatibant acetate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 589.0 Ų indicates high polarity, suggesting Icatibant acetate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Icatibant acetate has 16 hydrogen bond donor(s) and 20 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Icatibant acetate?
The CAS number of Icatibant acetate is 138614-30-9.
What is the molecular formula of Icatibant acetate?
The molecular formula of Icatibant acetate is C61H93N19O15S.
What is the molecular weight of Icatibant acetate?
The molecular weight of Icatibant acetate is 1363.68 g/mol.
Where can I buy Icatibant acetate?
You can request a quote for Icatibant acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Icatibant acetate?
Yes, KEHONG BIO provides custom synthesis services for Icatibant acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.