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Molecule
Ilomastat
CAS: 142880-36-2 · C20H28N4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 142880-36-2
- Molecular Formula
- C20H28N4O4
- Molecular Mass
- 388.47 g/mol
Identifiers
CAS Registry Number
142880-36-2
SMILES
CN=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H](CC(O)=NO)CC(C)C
InChI Key
NITYDPDXAAFEIT-DYVFJYSZSA-N
InChI
InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
Names and Synonyms
- Ilomastat Common Name
- Butanediamide, N4-hydroxy-N1-[(1S)-1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-, (2R)- Synonym
- Butanediamide, N4-hydroxy-N1-[1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-, [S-(R*,S*)]- Synonym
- (2R)-N4-Hydroxy-N1-[(1S)-1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)butanediamide Synonym
- GM 6001 Synonym
- Galardin Synonym
- Ilomastat Synonym
- CS 610 Synonym
- (R)-N1-((S)-3-(1H-indol-3yl)-1-(methylamino)-1-oxopropan-2-yl)-N4-hydroxy-2-isobutylsuccinamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.47 g/mol | CAS Common Chemistry |
| 388.4680000000002 g/mol | RDKit | |
| 388.468 g/mol | RDKit | |
| 389.476 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ilomastat | CAS Common Chemistry |
| Canonical SMILES | O=C(NO)CC(C(=O)NC(C(=O)NC)CC1=CNC=2C=CC=CC21)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NITYDPDXAAFEIT-DYVFJYSZSA-N | CAS Common Chemistry |
| Name | Ilomastat | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 133.79 Ų | RDKit |
| 130.0 Ų | chempirical lib | |
| LogP | 4.0199000000000025 | RDKit |
| 4.0199 | RDKit | |
| Molar Refractivity | 111.25460000000008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.45 | RDKit |
| Exact Mass | 388.21105537599993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 388.47 g/mol. Edit any field — others recompute live.
