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Also known as: Trypsinogen from bovine pancreas, 9002-08-8, Einecs 232-651-3, (2s,5s,8s,11s,14s)-2-(4-aminobutyl)-14-((s)-2-((s)-1-((s)-2-aminopropanoyl)pyrrolidine-2-carboxamido)-3-phenylpropanamido)-5,8,11-tris(carboxymethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazahexadecane-1,16-dioic acid

Molecular Formula

C₃₉H₅₅N₉O₁₇

Molecular Weight

921.9 g/mol

InChI Key

NDIORHLFYZGYPG-FNRPHRCSSA-N

The inactive proenzyme of trypsin secreted by the pancreas, activated in the duodenum via cleavage by enteropeptidase. (Stedman, 25th ed)

1 2D Structure

Trypsinogen

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid

2.1.2 InChI

InChI=1S/C39H55N9O17/c1-19(41)38(63)48-13-7-11-27(48)37(62)47-22(14-20-8-3-2-4-9-20)32(57)43-24(16-29(51)52)34(59)45-26(18-31(55)56)36(61)46-25(17-30(53)54)35(60)44-23(15-28(49)50)33(58)42-21(39(64)65)10-5-6-12-40/h2-4,8-9,19,21-27H,5-7,10-18,40-41H2,1H3,(H,42,58)(H,43,57)(H,44,60)(H,45,59)(H,46,61)(H,47,62)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,64,65)/t19-,21-,22-,23-,24-,25-,26-,27-/m0/s1

2.1.3 InChI Key

NDIORHLFYZGYPG-FNRPHRCSSA-N

2.1.4 Canonical SMILES

CC(C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O)N

2.1.5 Isomeric SMILES

C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Trypsinogen 1

2.2.2 Depositor-Supplied Synonyms

1. Trypsinogen From Bovine Pancreas

2. 9002-08-8

3. Einecs 232-651-3

4. (2s,5s,8s,11s,14s)-2-(4-aminobutyl)-14-((s)-2-((s)-1-((s)-2-aminopropanoyl)pyrrolidine-2-carboxamido)-3-phenylpropanamido)-5,8,11-tris(carboxymethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazahexadecane-1,16-dioic Acid

2.3 Create Date

2015-11-11

3 Chemical and Physical Properties

Molecular Formula	C₃₉H₅₅N₉O₁₇
Molecular Weight	921.9 g/mol
XLogP3	-8.9
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	28
Exact Mass	921.37159132 g/mol
Monoisotopic Mass	921.37159132 g/mol
Topological Polar Surface Area	433 Å²
Heavy Atom Count	65
Formal Charge	0
Complexity	1770
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1