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Molecule
Mg132
CAS: 133407-82-6 · C26H41N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 133407-82-6
- Molecular Formula
- C26H41N3O5
- Molecular Mass
- 475.63 g/mol
Identifiers
CAS Registry Number
133407-82-6
SMILES
CC(C)C[C@@H](C=O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC(C)C)N=C(O)OCc1ccccc1
InChI Key
TZYWCYJVHRLUCT-VABKMULXSA-N
InChI
InChI=1S/C26H41N3O5/c1-17(2)12-21(15-30)27-24(31)22(13-18(3)4)28-25(32)23(14-19(5)6)29-26(33)34-16-20-10-8-7-9-11-20/h7-11,15,17-19,21-23H,12-14,16H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)/t21-,22-,23-/m0/s1
Names and Synonyms
- Mg132 Synonym
- L-Leucinamide, N-[(phenylmethoxy)carbonyl]-L-leucyl-N-[(1S)-1-formyl-3-methylbutyl]- Synonym
- L-Leucinamide, N-[(phenylmethoxy)carbonyl]-L-leucyl-N-(1-formyl-3-methylbutyl)-, (S)- Synonym
- N-[(Phenylmethoxy)carbonyl]-L-leucyl-N-[(1S)-1-formyl-3-methylbutyl]-L-leucinamide Synonym
- MG 132 Synonym
- Calpain inhibitor IV-2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 475.63 g/mol | CAS Common Chemistry |
| 475.6300000000002 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/MG132 | CAS Common Chemistry |
| Canonical SMILES | O=CC(NC(=O)C(NC(=O)C(NC(=O)OCC=1C=CC=CC1)CC(C)C)CC(C)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H41N3O5/c1-17(2)12-21(15-30)27-24(31)22(13-18(3)4)28-25(32)23(14-19(5)6)29-26(33)34-16-20-10-8-7-9-11-20/h7-11,15,17-19,21-23H,12-14,16H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)/t21-,22-,23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TZYWCYJVHRLUCT-VABKMULXSA-N | CAS Common Chemistry |
| Melting Point | 80-84 °C (decomp) | CAS Common Chemistry |
| Name | N-[(Phenylmethoxy)carbonyl]-L-leucyl-N-[(1S)-1-formyl-3-methylbutyl]-L-leucinamide | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 124.07000000000001 Ų | RDKit |
| 124.07 Ų | RDKit | |
| LogP | 5.473200000000005 | RDKit |
| 5.4732 | RDKit | |
| 5.35 | chempirical lib | |
| Molar Refractivity | 137.21539999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6154 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 475.304621412 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
0 ppm
| 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 = 475.63 g/mol. Edit any field — others recompute live.
