Crabrolin
TL;DR: Crabrolin (CAS 93207-22-8) is a chemical compound with molecular formula C74H130N18O14 and molecular weight 1495.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
Also Known As: Crabrolin, HY-P10681, Phe-leu-pro-leu-ile-leu-arg-lys-ile-val-thr-ala-leunh2, J1.679.264K, (2S)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
| Molecular Formula | C74H130N18O14 |
|---|---|
| Molecular Weight | 1495.00 g/mol |
| LogP | -0.1186 |
| Topological Polar Surface Area | 520.17 Ų |
| Hydrogen Bond Donors | 17 |
| Hydrogen Bond Acceptors | 17 |
| Rotatable Bonds | 48 |
| Exact Mass | 1495.0013 |
| Heavy Atoms | 106 |
| Complexity | 3057.5208 |
Chemical Identifiers
| CAS Number | 93207-22-8 |
|---|---|
| SMILES | CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N |
Product Overview
Crabrolin (CAS 93207-22-8), with molecular formula C74H130N18O14 and molecular weight 1495.00 g/mol. IUPAC: (2S)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide.
Chemical Property Profile of Crabrolin
Property Insights of Crabrolin
The XLogP value of -0.1186 indicates that Crabrolin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 520.17 Ų indicates high polarity, suggesting Crabrolin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Crabrolin has 17 hydrogen bond donor(s) and 17 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Crabrolin?
The CAS number of Crabrolin is 93207-22-8.
What is the molecular formula of Crabrolin?
The molecular formula of Crabrolin is C74H130N18O14.
What is the molecular weight of Crabrolin?
The molecular weight of Crabrolin is 1495.00 g/mol.
Where can I buy Crabrolin?
You can request a quote for Crabrolin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Crabrolin?
Yes, KEHONG BIO provides custom synthesis services for Crabrolin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.