Benzoic acid, 3-(((4R,5S,6S,7R)-hexahydro-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin-1-yl)methyl)-, ethyl ester
TL;DR: Benzoic acid, 3-(((4R,5S,6S,7R)-hexahydro-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin-1-yl)methyl)-, ethyl ester (CAS 167824-65-9) is a chemical compound with molecular formula C34H42N2O6 and molecular weight 574.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-1,3-diazepan-1-yl]methyl]benzoate
Also Known As: Benzoic acid, 3-(((4R,5S,6S,7R)-hexahydro-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin-1-yl)methyl)-, ethyl ester, ethyl 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-1,3-diazepan-1-yl]methyl]benzoate, 3-[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-3-(5-hydroxy-pentyl)-2-oxo-[1,3]diazepan-1-ylmethyl]-benzoic acid ethyl ester, Benzoic acid, 3-[[(4R,5S,6S,7R)-hexahydro-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin-1-yl]methyl]-, ethyl ester, Ethyl 3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-1,3-diazepan-1-yl]methyl}benzoate
| Molecular Formula | C34H42N2O6 |
|---|---|
| Molecular Weight | 574.30 g/mol |
| LogP | 4.2079 |
| Topological Polar Surface Area | 110.54 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 13 |
| Exact Mass | 574.30426 |
| Heavy Atoms | 42 |
| Complexity | 1271.2933 |
Chemical Identifiers
| CAS Number | 167824-65-9 |
|---|---|
| SMILES | CCOC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CCCCCO)CC3=CC=CC=C3)O)O)CC4=CC=CC=C4 |
Product Overview
Benzoic acid, 3-(((4R,5S,6S,7R)-hexahydro-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin-1-yl)methyl)-, ethyl ester (CAS 167824-65-9), with molecular formula C34H42N2O6 and molecular weight 574.30 g/mol. IUPAC: ethyl 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-1,3-diazepan-1-yl]methyl]benzoate.
Chemical Property Profile of Benzoic acid, 3-(((4R,5S,6S,7R)-hexahydro-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin-1-yl)methyl)-, ethyl ester
Property Insights of Benzoic acid, 3-(((4R,5S,6S,7R)-hexahydro-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin-1-yl)methyl)-, ethyl ester
The XLogP value of 4.2079 indicates that Benzoic acid, 3-(((4R,5S,6S,7R)-hexahydro-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin-1-yl)methyl)-, ethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 110.54 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzoic acid, 3-(((4R,5S,6S,7R)-hexahydro-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin-1-yl)methyl)-, ethyl ester. Following Lipinski's Rule of Five, Benzoic acid, 3-(((4R,5S,6S,7R)-hexahydro-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin-1-yl)methyl)-, ethyl ester has 3 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzoic acid, 3-(((4R,5S,6S,7R)-hexahydro-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin-1-yl)methyl)-, ethyl ester?
The CAS number of Benzoic acid, 3-(((4R,5S,6S,7R)-hexahydro-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin-1-yl)methyl)-, ethyl ester is 167824-65-9.
What is the molecular formula of Benzoic acid, 3-(((4R,5S,6S,7R)-hexahydro-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin-1-yl)methyl)-, ethyl ester?
The molecular formula of Benzoic acid, 3-(((4R,5S,6S,7R)-hexahydro-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin-1-yl)methyl)-, ethyl ester is C34H42N2O6.
What is the molecular weight of Benzoic acid, 3-(((4R,5S,6S,7R)-hexahydro-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin-1-yl)methyl)-, ethyl ester?
The molecular weight of Benzoic acid, 3-(((4R,5S,6S,7R)-hexahydro-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin-1-yl)methyl)-, ethyl ester is 574.30 g/mol.
Where can I buy Benzoic acid, 3-(((4R,5S,6S,7R)-hexahydro-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin-1-yl)methyl)-, ethyl ester?
You can request a quote for Benzoic acid, 3-(((4R,5S,6S,7R)-hexahydro-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin-1-yl)methyl)-, ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, 3-(((4R,5S,6S,7R)-hexahydro-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin-1-yl)methyl)-, ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 3-(((4R,5S,6S,7R)-hexahydro-5,6-dihydroxy-3-(5-hydroxypentyl)-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin-1-yl)methyl)-, ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.