CAS 1247119-33-0

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7 Related Intermediates

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Also known as: 1247119-33-0, 1,3-thiazol-5-ylmethyl n-[(2r,5r)-5-amino-1,6-diphenylhexan-2-yl]carbamate;hydrochloride, N-[(1r,4r)-4-amino-5-phenyl-1-(phenylmethyl)pentyl]carbamic acid 5-thiazolylmethyl ester hcl, Carbamic acid, n-[(1r,4r)-4-amino-5-phenyl-1-(phenylmethyl)pentyl]-, 5-thiazolylmethyl ester, hydrochloride (1:1), 5-thiazolylmethyl [(2r,5r)-5-amino-1,6-diphenyl-2-hexyl]carbamate hydrochloride, N-((1r,4r)-4-amino-5-phenyl-1-(phenylmethyl)pentyl)carbamic acid 5-thiazolylmethyl ester hydrochloride

Molecular Formula

C₂₃H₂₈ClN₃O₂S

Molecular Weight

446.0 g/mol

InChI Key

UPZSMWCRMXVNOX-MUCZFFFMSA-N

1 2D Structure

CAS 1247119-33-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;hydrochloride

2.1.2 InChI

InChI=1S/C23H27N3O2S.ClH/c24-20(13-18-7-3-1-4-8-18)11-12-21(14-19-9-5-2-6-10-19)26-23(27)28-16-22-15-25-17-29-22;/h1-10,15,17,20-21H,11-14,16,24H2,(H,26,27);1H/t20-,21-;/m1./s1

2.1.3 InChI Key

UPZSMWCRMXVNOX-MUCZFFFMSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)CC(CCC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)N.Cl

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)C[C@@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)N.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1247119-33-0

2. 1,3-thiazol-5-ylmethyl N-[(2r,5r)-5-amino-1,6-diphenylhexan-2-yl]carbamate;hydrochloride

3. N-[(1r,4r)-4-amino-5-phenyl-1-(phenylmethyl)pentyl]carbamic Acid 5-thiazolylmethyl Ester Hcl

4. Carbamic Acid, N-[(1r,4r)-4-amino-5-phenyl-1-(phenylmethyl)pentyl]-, 5-thiazolylmethyl Ester, Hydrochloride (1:1)

5. 5-thiazolylmethyl [(2r,5r)-5-amino-1,6-diphenyl-2-hexyl]carbamate Hydrochloride

6. N-((1r,4r)-4-amino-5-phenyl-1-(phenylmethyl)pentyl)carbamic Acid 5-thiazolylmethyl Ester Hydrochloride

7. N-[(1r,4r)-4-amino-5-phenyl-1-(phenylmethyl)pentyl]carbamic Acid 5-thiazolylmethyl Ester Hydrochloride

8. Ec 700-848-8

9. Thiazol-5-ylmethyl (2r,5r)-5-amino-1,6-diphenylhexan-2-ylcarbamate Hydrochloride

10. Ac9025

11. Akos027427069

12. 1,3-thiazol-5-ylmethyl N-[(2r,5r)-5-amino-1,6-diphenylhexan-2-yl]carbamate,hydrochloride

13. Ac-28963

14. Carbamic Acid, N-((1r,4r)-4-amino-5-phenyl-1-(phenylmethyl)pentyl)-, 5-thiazolylmethyl Ester, Hydrochloride

15. Db-110595

16. A854810

17. J-522732

18. Thiazol-5-ylmethyl N-((2r,5r)-5-amino-1,6-diphenylhexan-2-yl)carbamate Hydrochloride

19. (1,3-thiazol-5-yl)methyl N-[(2r,5r)-5-amino-1,6-diphenylhexan-2-yl]carbamate Hydrochloride

2.3 Create Date

2013-06-10

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₈ClN₃O₂S
Molecular Weight	446.0 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	106
Heavy Atom Count	30
Formal Charge	0
Complexity	467
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2