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E-64
CAS: 66701-25-5 | C15H27N5O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66701-25-5
Molecular Formula:
C15H27N5O5
Molecular Mass:
357.41 g/mol
Names and Synonyms:
E-64
2-Oxiranecarboxylic acid, 3-[[[(1S)-1-[[[4-[(aminoiminomethyl)amino]butyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-, (2S,3S)-
Oxiranecarboxylic acid, 3-[[[1-[[[4-[(aminoiminomethyl)amino]butyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-, [2S-[2α,3β(R*)]]-
Oxiranecarboxylic acid, 3-[[[(1S)-1-[[[4-[(aminoiminomethyl)amino]butyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-, (2S,3S)-
(2S,3S)-3-[[[(1S)-1-[[[4-[(Aminoiminomethyl)amino]butyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-2-oxiranecarboxylic acid
Proteinase inhibitor E 64
E 64 (proteinase inhibitor)
E 64
trans-Epoxysuccinyl-L-leucylamido-(4-guanidino)butane
Identifiers:
SMILES:
CC(C)C[C@H](N=C(O)[C@H]1O[C@@H]1C(=O)O)C(O)=NCCCCNC(=N)N
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.41 g/mol | CAS Common Chemistry |
| 357.4110000000001 g/mol | RDKit | |
| 357.2012189640001 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/E-64 | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1OC1C(=O)NC(C(=O)NCCCCNC(=N)N)CC(C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=LTLYEAJONXGNFG-DCAQKATOSA-N | CAS Common Chemistry |
| Name | trans-Epoxysuccinyl-L-leucylamido-(4-guanidino)butane | CAS Common Chemistry |
| E-64 | CAS Common Chemistry | |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 176.91000000000003 Ų | RDKit |
| LogP | 0.42937000000000247 | RDKit |
| Molar Refractivity | 93.68520000000004 | RDKit |
