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

Base Information

Chemical Name: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 No.:167824-65-9
Molecular Formula:C₃₄H₄₂N₂O₆
Molecular Weight:574.717
Hs Code.:
DSSTox Substance ID:DTXSID70168388
Wikidata:Q83037983
ChEMBL ID:CHEMBL282825

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

Synonyms:CHEMBL282825;167824-65-9;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;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;DTXSID70168388;BDBM50289437;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

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Chemical Property 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

Chemical Property:

Vapor Pressure:6.4E-24mmHg at 25°C
Boiling Point:754.5°Cat760mmHg
Flash Point:410.1°C
Density:1.22g/cm³
XLogP3:4.4
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:14
Exact Mass:574.30428706
Heavy Atom Count:42
Complexity:814

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCOC(=O)C1=CC=CC(=C1)CN2C(C(C(C(N(C2=O)CCCCCO)CC3=CC=CC=C3)O)O)CC4=CC=CC=C4
Isomeric 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

Technology Process 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

There total 5 articles about 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 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

: 37935-47-0
2-(5-bromopentyloxy)tetrahydropyran

: 167824-65-9
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

Guidance literature:: Multi-step reaction with 3 steps

1: NaH / dimethylformamide

With sodium hydride; In N,N-dimethyl-formamide;
DOI:10.1016/S0960-894X(97)00165-0

Reference yield:

: 32767-70-7
2-(pentyloxy)tetrahydro-2H-pyran

: 167824-65-9
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

Guidance literature:: Multi-step reaction with 4 steps

1: CBr₃, PPh₃

2: NaH / dimethylformamide

With carbon tetrabromide; sodium hydride; triphenylphosphine; In N,N-dimethyl-formamide;
DOI:10.1016/S0960-894X(97)00165-0

Reference yield:

: 71-41-0
pentan-1-ol

: 167824-65-9
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

Guidance literature:: Multi-step reaction with 5 steps

2: CBr₃, PPh₃

3: NaH / dimethylformamide

With carbon tetrabromide; sodium hydride; triphenylphosphine; In N,N-dimethyl-formamide;
DOI:10.1016/S0960-894X(97)00165-0