868540-15-2

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1 Suppliers, 1 End Use APIs, 10 Related Intermediates

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1 End Use APIs
10 Related Intermediates

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Also known as: 868540-15-2, L-phenylalanine,(alphas)-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoyl-l-leucyl-,phenylmethylester, 808-289-2, (6s,9s,12s)-benzyl 12-benzyl-9-isobutyl-2,2-dimethyl-4,7,10-trioxo-6-phenethyl-3-oxa-5,8,11-triazatridecan-13-oate, Benzyl ((s)-2-((tert-butoxycarbonyl)amino)-4-phenylbutanoyl)-l-leucyl-l-phenylalaninate, Mfcd29044885

Molecular Formula

C₃₇H₄₇N₃O₆

Molecular Weight

629.8 g/mol

InChI Key

AKIABKDAWVWIHO-CPCREDONSA-N

1 2D Structure

868540-15-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate

2.1.2 InChI

InChI=1S/C37H47N3O6/c1-26(2)23-31(38-33(41)30(40-36(44)46-37(3,4)5)22-21-27-15-9-6-10-16-27)34(42)39-32(24-28-17-11-7-12-18-28)35(43)45-25-29-19-13-8-14-20-29/h6-20,26,30-32H,21-25H2,1-5H3,(H,38,41)(H,39,42)(H,40,44)/t30-,31-,32-/m0/s1

2.1.3 InChI Key

AKIABKDAWVWIHO-CPCREDONSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 868540-15-2

2. L-phenylalanine,(alphas)-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoyl-l-leucyl-,phenylmethylester

3. 808-289-2

4. (6s,9s,12s)-benzyl 12-benzyl-9-isobutyl-2,2-dimethyl-4,7,10-trioxo-6-phenethyl-3-oxa-5,8,11-triazatridecan-13-oate

5. Benzyl ((s)-2-((tert-butoxycarbonyl)amino)-4-phenylbutanoyl)-l-leucyl-l-phenylalaninate

6. Mfcd29044885

7. C37h47n3o6

8. Benzyl (2s)-2-[[(2s)-4-methyl-2-[[(2s)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate

9. Schembl84549

10. Cs-m3177

11. Akos025396431

12. Bp-41189

13. Cs-13228

14. Hy-79863

15. Pd196131

16. F19668

17. (6s,9s,12s)-benzyl 12-benzyl-9-isobutyl-2,2-dimethyl-4,7,10-trioxo-6-phenethyl-3-oxa-5,8,11-

18. (6s,9s,12s)-benzyl12-benzyl-9-isobutyl-2,2-dimethyl-4,7,10-trioxo-6-phenethyl-3-oxa-5,8,11-triazatridecan-13-oate

19. Benzyl (2s)-2-[[(2s)-2-[[(2s)-2-(tert-butoxycarbonylamino)-4-phenyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoate

20. L-phenylalanine, (

21. As)-

22. A-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoyl-l-leucyl-, Phenylmethyl Ester

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₃₇H₄₇N₃O₆
Molecular Weight	629.8 g/mol
XLogP3	7.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	18
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	123
Heavy Atom Count	46
Formal Charge	0
Complexity	945
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1