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Ilomastat
CAS: 142880-36-2 | C20H28N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
142880-36-2
Molecular Formula:
C20H28N4O4
Molecular Mass:
388.47 g/mol
Names and Synonyms:
Ilomastat
Butanediamide, N4-hydroxy-N1-[(1S)-1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-, (2R)-
Butanediamide, N4-hydroxy-N1-[1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-, [S-(R*,S*)]-
(2R)-N4-Hydroxy-N1-[(1S)-1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)butanediamide
GM 6001
Galardin
Ilomastat
CS 610
(R)-N1-((S)-3-(1H-indol-3yl)-1-(methylamino)-1-oxopropan-2-yl)-N4-hydroxy-2-isobutylsuccinamide
Identifiers:
SMILES:
CN=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H](CC(O)=NO)CC(C)C
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
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 | 388.47 g/mol | CAS Common Chemistry |
| 388.4680000000002 g/mol | RDKit | |
| 388.21105537599993 g/mol | RDKit | |
| 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 |
| LogP | 4.0199000000000025 | RDKit |
| Molar Refractivity | 111.25460000000008 | RDKit |
