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Also known as: 205393-21-1, Bortezomib intermediates ii, (s)-2-amino-n-((r)-3-methyl-1-((3as,4s,6s,7ar)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butyl)-3-phenylpropanamide hydrochloride, (2s)-2-amino-n-[(1r)-3-methyl-1-[(1s,2s,6r,8s)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-3-phenylpropanamide;hydrochloride, (alphas)-alpha-amino-n-[(1r)-1-[(3as,4s,6s,7ar)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol, Mfcd18252917
Molecular Formula
C24H38BClN2O3
Molecular Weight
448.8  g/mol
InChI Key
BYRWVECJDRGBAH-UMPWXGAWSA-N

CAS 205393-21-1
1 2D Structure

CAS 205393-21-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-2-amino-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-3-phenylpropanamide;hydrochloride
2.1.2 InChI
InChI=1S/C24H37BN2O3.ClH/c1-15(2)11-21(27-22(28)18(26)12-16-9-7-6-8-10-16)25-29-20-14-17-13-19(23(17,3)4)24(20,5)30-25;/h6-10,15,17-21H,11-14,26H2,1-5H3,(H,27,28);1H/t17-,18-,19-,20+,21-,24-;/m0./s1
2.1.3 InChI Key
BYRWVECJDRGBAH-UMPWXGAWSA-N
2.1.4 Canonical SMILES
B1(OC2CC3CC(C3(C)C)C2(O1)C)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)N.Cl
2.1.5 Isomeric SMILES
B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=CC=C4)N.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 205393-21-1

2. Bortezomib Intermediates Ii

3. (s)-2-amino-n-((r)-3-methyl-1-((3as,4s,6s,7ar)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butyl)-3-phenylpropanamide Hydrochloride

4. (2s)-2-amino-n-[(1r)-3-methyl-1-[(1s,2s,6r,8s)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-3-phenylpropanamide;hydrochloride

5. (alphas)-alpha-amino-n-[(1r)-1-[(3as,4s,6s,7ar)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol

6. Mfcd18252917

7. Akos024462775

8. Ds-7916

9. Ac-24854

10. N-{(1r)-3-methyl-1-[(1s,2s,6r,8s)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]dec-4-yl]butyl}-l-phenylalaninamide Hydrochloride (1:1)

11. C73889

12. 393a211

13. A879572

14. (alphas)-alpha-amino-n-[(1r)-1-[(3as,4s,6s,7ar)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]-3-methylbutyl]benzenepropanamide Hydrochloride (bortezomib Intermediate Ii)

15. (s)-2-amino-n-((r)-3-methyl-1-((3as,4s,6s,7ar)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butyl)-3-phenylpropanamidehydrochloride

16. Benzenepropanamide, Alpha-amino-n-[(1r)-1-[(3as,4s,6s,7ar)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]-3-methylbutyl]-, Hydrochloride (1:1), (alphas)-

2.3 Create Date
2015-01-12
3 Chemical and Physical Properties
Molecular Weight 448.8 g/mol
Molecular Formula C24H38BClN2O3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass448.2664009 g/mol
Monoisotopic Mass448.2664009 g/mol
Topological Polar Surface Area73.6 Ų
Heavy Atom Count31
Formal Charge0
Complexity636
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

BUILDING BLOCK

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