Inegerrenine
TL;DR: Inegerrenine (CAS 18067-39-5) is a chemical compound with molecular formula C31H42N4O4 and molecular weight 534.32 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3R)-2-(dimethylamino)-3-methyl-N-[(3R,4S,7S)-7-(2-methylpropyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide
Also Known As: Inegerrenine, (2S,3R)-2-(Dimethylamino)-3-methyl-N-[(3R,4S,7S)-7-(2-methylpropyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]pentanamide
| Molecular Formula | C31H42N4O4 |
|---|---|
| Molecular Weight | 534.32 g/mol |
| LogP | 5.1 |
| Topological Polar Surface Area | 99.8 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Exact Mass | 534.3206 |
| Heavy Atoms | 39 |
| Complexity | 830.0 |
Chemical Identifiers
| CAS Number | 18067-39-5 |
|---|---|
| SMILES | CC[C@@H](C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)C=CNC(=O)[C@@H](NC1=O)CC(C)C)C3=CC=CC=C3)N(C)C |
| InChIKey | KGRSGRNSVOPQEA-YPPKGYTGSA-N |
Product Overview
Inegerrenine (CAS 18067-39-5), with molecular formula C31H42N4O4 and molecular weight 534.32 g/mol. IUPAC: (2S,3R)-2-(dimethylamino)-3-methyl-N-[(3R,4S,7S)-7-(2-methylpropyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide.
Chemical Property Profile of Inegerrenine
Property Insights of Inegerrenine
The XLogP value of 5.1 indicates that Inegerrenine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 99.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Inegerrenine. Following Lipinski's Rule of Five, Inegerrenine has 3 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Inegerrenine?
The CAS number of Inegerrenine is 18067-39-5.
What is the molecular formula of Inegerrenine?
The molecular formula of Inegerrenine is C31H42N4O4.
What is the molecular weight of Inegerrenine?
The molecular weight of Inegerrenine is 534.32 g/mol.
Where can I buy Inegerrenine?
You can request a quote for Inegerrenine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Inegerrenine?
Yes, KEHONG BIO provides custom synthesis services for Inegerrenine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.