CAS 205393-21-1

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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

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 Formula	C₂₄H₃₈BClN₂O₃
Molecular Weight	448.8 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	448.2664009 g/mol
Monoisotopic Mass	448.2664009 g/mol
Topological Polar Surface Area	73.6 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	636
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2