L-trans-3-Carboxyoxiran-2-carbonyl-L-leucylagmatine

HCID 439487CAS 66701-25-5

基本情報

標準SMILES: CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)O)C(=O)NCCCCN=C(N)N
InChIKey: LTLYEAJONXGNFG-HBNTYKKESA-N
分子式: C15H27N5O5
平均分子量: 357.41 g/mol
単同位体質量: 357.20121896

名称と識別子

優先名称: L-trans-3-Carboxyoxiran-2-carbonyl-L-leucylagmatine
IUPAC: (2R,3R)-3-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

名称と別名

L-trans-3-Carboxyoxiran-2-carbonyl-L-leucylagmatineRefChem:798150613-978-4e-64trans-Epoxysuccinyl-L-leucylamido(4-guanidino)butaneMLS000069547CHEMBL1458713(2R,3R)-3-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acidSMR000058838(2R,3R)-3-[[(1S)-1-(4-guanidinobutylcarbamoyl)-3-methyl-butyl]carbamoyl]oxirane-2-carboxylic acidC15H27N5O5Lopac-E-3132

名称をさらに表示

E-64, protease inhibitorMLS002153455SCHEMBL871993cid_439487SCHEMBL13523481BDBM12042BDBM35493LTLYEAJONXGNFG-HBNTYKKESA-N

データベース識別子

CAS: 66701-25-5
PubChem CID: 439487
DTXSID: DTXSID90985271
ChEMBL: CHEMBL1458713、CHEMBL374508
EC Number: 613-978-4

物性

構造計算による物性

XLogP: -0.9
極性表面積: 172 Å²
水素結合供与体数: 5
水素結合受容体数: 6
回転可能結合数: 11
重原子数: 25
形式電荷: 0
複雑度: 518

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 75% (3 of 4) of all reports.

Warning

H371 (25%): May cause damage to organs [Warning Specific target organ toxicity, single exposure]

P260, P264, P270, P308+P316, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSTOT SE 2 (25%)