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Proteinase inhibitor E 64

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Name

Proteinase inhibitor E 64

EINECS 613-978-4
CAS No. 66701-25-5 Density 1.446 g/cm3
PSA 169.93000 LogP 0.72150
Solubility H2O: 20 mg/mL, clear, colorless Melting Point 182 °C
Formula C15H27N5O5 Boiling Point N/A
Molecular Weight 357.41 Flash Point N/A
Transport Information N/A Appearance white solid
Safety 22-24/25 Risk Codes R68/20/22
Molecular Structure Molecular Structure of 66701-25-5 ((L-3-TRANS-CARBOXYOXIRANE-2-CARBONYL)-L-LEUCYLAGMATINE HEMIHYDRATE) Hazard Symbols N/A
Synonyms

Oxiranecarboxylicacid, 3-[[[(1S)-1-[[[4-[(aminoiminomethyl)amino]butyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-,(2S,3S)- (9CI);Oxiranecarboxylic acid,3-[[[1-[[[4-[(aminoiminomethyl)amino]butyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-,[2S-[2a,3b(R*)]]-;E 64;E 64 (proteinase inhibitor);Proteinaseinhibitor E 64;trans-Epoxysuccinyl-L-leucylamido-(4-guanidino)butane;trans-Epoxysuccinyl-L-leucylamido(4-guanidino)butane; N-(trans-Epoxysuccinyl)-L-leucine 4-guanidinobutylamide;

 

Proteinase inhibitor E 64 Specification

The Proteinase inhibitor E 64, with the CAS registry number 66701-25-5, is also known as trans-Epoxysuccinyl-L-leucylamido-(4-guanidino)butane. It belongs to the product categories of Pepetides; Protease Inhibitors. This chemical's molecular formula is C15H27N5O5 and molecular weight is 357.41. What's more, its systematic name is (2S,3S)-3-{[(2S)-1-({4-[(Diaminomethylene)amino]butyl}amino)-4-methyl-1-oxo-2-pentanyl]carbamoyl}-2-oxiranecarboxylic acid. Its classification codes are: (1)Anti-Infective Agents; (2)Antimalarials; (3)Antiparasitic Agents; (4)Antiprotozoal Agents; (5)Cysteine proteinase inhibitors; (6)Enzyme Inhibitors; (7)Protease Inhibitors; (8)Reproductive Effect. You should not breathe dust. When using it, you must avoid contact with skin and eyes. The product should be sealed and stored in containers with dry inert gas which are placed in cooland dry places. Moreover, it should be protected from strong acids and strong base. This substance is an epoxide which can irreversibly inhibit a wide range of cysteine peptidases.

Physical properties of Proteinase inhibitor E 64 are: (1)ACD/LogP: 0.088; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -2.41; (4)ACD/LogD (pH 7.4): -2.41; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 10; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 172.43 Å2; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 86.545 cm3; (15)Molar Volume: 247.123 cm3; (16)Polarizability: 34.309×10-24cm3; (17)Surface Tension: 57.0 dyne/cm; (18)Density: 1.446 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N[C@H](C(=O)NCCCC/N=C(\N)N)CC(C)C)[C@H]1O[C@@H]1C(=O)O
(2)Std. InChI: InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
(3)Std. InChIKey: LTLYEAJONXGNFG-DCAQKATOSA-N 

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