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Molecule
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
Identifiers
CAS Registry Number
66701-25-5
SMILES
CC(C)C[C@H](N=C(O)[C@H]1O[C@@H]1C(=O)O)C(O)=NCCCCNC(=N)N
InChI Key
LTLYEAJONXGNFG-DCAQKATOSA-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
Names and Synonyms
- E-64 Synonym
- 2-Oxiranecarboxylic acid, 3-[[[(1S)-1-[[[4-[(aminoiminomethyl)amino]butyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-, (2S,3S)- Synonym
- Oxiranecarboxylic acid, 3-[[[1-[[[4-[(aminoiminomethyl)amino]butyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-, [2S-[2α,3β(R*)]]- Synonym
- Oxiranecarboxylic acid, 3-[[[(1S)-1-[[[4-[(aminoiminomethyl)amino]butyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-, (2S,3S)- Synonym
- (2S,3S)-3-[[[(1S)-1-[[[4-[(Aminoiminomethyl)amino]butyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-2-oxiranecarboxylic acid Synonym
- Proteinase inhibitor E 64 Synonym
- E 64 (proteinase inhibitor) Synonym
- E 64 Synonym
- trans-Epoxysuccinyl-L-leucylamido-(4-guanidino)butane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.41 g/mol | CAS Common Chemistry |
| 357.4110000000001 g/mol | RDKit | |
| 357.411 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 |
| 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 |
| 176.91 Ų | RDKit | |
| 161.76 Ų | chempirical lib | |
| LogP | 0.42937000000000247 | RDKit |
| 0.4294 | RDKit | |
| Molar Refractivity | 93.68520000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7333 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 357.2012189640001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 357.41 g/mol. Edit any field — others recompute live.
