基本情報
- CAS
151867-81-1- 標準SMILES
O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1- InChIKey
XCVGQMUMMDXKCY-WZJLIZBTSA-N- 分子式
- C35H38N2O5
- 平均分子量
- 566.7 g/mol
- 単同位体質量
- 566.27807232
概要
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one is a 1,3-diazepanone ring with two 4-(hydroxymethyl)benzyl groups as substituents at positions N-1 and N-4, two benzyl groups at C-4 and C-7, and two hydroxy groups at C-5 and C-6 respectively. It has a role as a metabolite and an anti-HIV agent. It is a diazepanone and a member of ureas.
名称と識別子
- 優先名称
- (4R,5S,6S,7R)-Hexahydro-5,6-dihydroxy-1,3-bis((4-(hydroxymethyl)phenyl)methyl)-4,7-bis(phenylmethyl)-2H-1,3-diazepin-2-one
- IUPAC
- (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-1,3-diazepan-2-one
- 英語名
- DMP 323
- 分子式
- C35H38N2O5
- 分子量
- 566.69
名称と別名
Dmp 323151867-81-1KXN3869XB2DTXSID40164892RefChem:906148DTXCID8087383(4R,5S,6S,7R)-Hexahydro-5,6-dihydroxy-1,3-bis((4-(hydroxymethyl)phenyl)methyl)-4,7-bis(phenylmethyl)-2H-1,3-diazepin-2-oneDmp-323XM-323dmp323(4r,5s,6s,7r)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-1,3-diazepan-2-one
名称をさらに表示
JCR4242H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-
1mes(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis(4-(hydroxymethyl)benzyl)-1,3-diazepan-2-one1met1meu1qbsJCR 424JCR-424XCVGQMUMMDXKCY-WZJLIZBTSA-N
データベース識別子
- CAS
151867-81-1
物性
構造計算による物性
- XLogP
- 3.5
- 極性表面積
- 104 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 5
- 回転可能結合数
- 10
- 重原子数
- 42
- 形式電荷
- 0
- 複雑度
- 735
物理化学的性質
- 沸点
- 798.6 · 798.6±60.0 °C(Predicted)
- 比重(密度)
- 1.294 · 1.294±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 14.08 · 14.08±0.70(Predicted)
化学と産業
薬理情報
MeSH Pharmacological ClassificationInhibitors of HIV PROTEASE, an enzyme required for production of proteins needed for viral assembly.
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補足説明
定義ChEBI: A 1,3-diazepanone ring with two 4-(hydroxymethyl)benzyl groups as substituents at positions N-1 and N-4, two benzyl groups at C-4 and C-7, and two hydroxy groups at C-5 and C-6 respectively.
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