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Chemistry

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Also known as: Acetic acid;tert-butyl n-[(2s)-1-[[(2s)-1-[[(2s)-5-(diaminomethylideneamino)-1-[(5-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate, Tryptase from human lung, buffered aqueous solution, >=5 units/mg protein

Molecular Formula

C₃₅H₄₇N₇O₁₀

Molecular Weight

725.8 g/mol

InChI Key

WGWZNYKOUXOZTC-NAGNLMCHSA-N

A family of neutral serine proteases with TRYPSIN-like activity. Tryptases are primarily found in the SECRETORY GRANULES of MAST CELLS and are released during mast cell degranulation.

1 2D Structure

Trypsin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

acetic acid;tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(5-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

2.1.2 InChI

InChI=1S/C33H43N7O8.C2H4O2/c1-19-15-21(17-26-22(19)12-13-27(42)47-26)37-28(43)23(11-8-14-36-31(34)35)38-30(45)25(18-41)39-29(44)24(16-20-9-6-5-7-10-20)40-32(46)48-33(2,3)4;1-2(3)4/h5-7,9-10,12-13,15,17,23-25,41H,8,11,14,16,18H2,1-4H3,(H,37,43)(H,38,45)(H,39,44)(H,40,46)(H4,34,35,36);1H3,(H,3,4)/t23-,24-,25-;/m0./s1

2.1.3 InChI Key

WGWZNYKOUXOZTC-NAGNLMCHSA-N

2.1.4 Canonical SMILES

CC1=CC(=CC2=C1C=CC(=O)O2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C.CC(=O)O

2.1.5 Isomeric SMILES

CC1=CC(=CC2=C1C=CC(=O)O2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C.CC(=O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Alpha Tryptase

2. Alpha Tryptases

3. Alpha-tryptase

4. Alpha-tryptases

5. Beta Tryptase

6. Beta Tryptases

7. Beta-tryptase

8. Beta-tryptases

9. Delta Tryptase

10. Delta Tryptases

11. Delta-tryptase

12. Delta-tryptases

13. Gamma Tryptase

14. Gamma Tryptases

15. Gamma-tryptase

16. Gamma-tryptases

17. Mast Cell Tryptase

18. Skin Tryptase

19. Tryptase, Skin

20. Tryptases

2.2.2 Depositor-Supplied Synonyms

1. Acetic Acid;tert-butyl N-[(2s)-1-[[(2s)-1-[[(2s)-5-(diaminomethylideneamino)-1-[(5-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

2. Tryptase From Human Lung, Buffered Aqueous Solution, >=5 Units/mg Protein

2.2.3 Other Synonyms

1. Trypsin Complex

2.3 Create Date

2005-12-16

3 Chemical and Physical Properties

Molecular Formula	C₃₅H₄₇N₇O₁₀
Molecular Weight	725.8 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	16
Exact Mass	725.33844072 g/mol
Monoisotopic Mass	725.33844072 g/mol
Topological Polar Surface Area	274 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	1220
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	2