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Molecule
Delanzomib
CAS: 847499-27-8 · C21H28BN3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 847499-27-8
- Molecular Formula
- C21H28BN3O5
- Molecular Mass
- 413.28 g/mol
Identifiers
CAS Registry Number
847499-27-8
SMILES
CC(C)C[C@H](N=C(O)[C@@H](N=C(O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O
InChI Key
SJFBTAPEPRWNKH-CCKFTAQKSA-N
InChI
InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18+,19+/m1/s1
Names and Synonyms
- Delanzomib Common Name
- Boronic acid, B-[(1R)-1-[[(2S,3R)-3-hydroxy-1-oxo-2-[[(6-phenyl-2-pyridinyl)carbonyl]amino]butyl]amino]-3-methylbutyl]- Synonym
- Boronic acid, [(1R)-1-[[(2S,3R)-3-hydroxy-1-oxo-2-[[(6-phenyl-2-pyridinyl)carbonyl]amino]butyl]amino]-3-methylbutyl]- Synonym
- B-[(1R)-1-[[(2S,3R)-3-Hydroxy-1-oxo-2-[[(6-phenyl-2-pyridinyl)carbonyl]amino]butyl]amino]-3-methylbutyl]boronic acid Synonym
- [(1R)-1-[[(2S,3R)-3-Hydroxy-2-[[(6-phenylpyridin-2-yl)carbonyl]amino]-1-oxobutyl]amino]-3-methylbutyl]boronic acid Synonym
- CEP 18770 Synonym
- NPH 007098 Synonym
- CT 47098 Synonym
- CIP 18770 Synonym
- Delanzomib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 413.28 g/mol | CAS Common Chemistry |
| 413.2830000000001 g/mol | RDKit | |
| 413.283 g/mol | RDKit | |
| 413.281 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC(C(=O)NC(B(O)O)CC(C)C)C(O)C)C=1N=C(C=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18+,19+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SJFBTAPEPRWNKH-CCKFTAQKSA-N | CAS Common Chemistry |
| Name | Delanzomib | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 138.76000000000002 Ų | RDKit |
| 138.76 Ų | RDKit | |
| 138.23 Ų | chempirical lib | |
| LogP | 2.1858000000000017 | RDKit |
| 2.1858 | RDKit | |
| Molar Refractivity | 117.80600000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 413.21220139599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 413.28 g/mol. Edit any field — others recompute live.
