1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-1-[3-[2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]propoxy]ethoxy]propyl]pyrrolidine-2-carboxylic acid

2.1.2 InChI

InChI=1S/C19H37N3O6/c20-16(18(23)24)6-1-2-8-21-9-4-12-27-14-15-28-13-5-11-22-10-3-7-17(22)19(25)26/h16-17,21H,1-15,20H2,(H,23,24)(H,25,26)/t16-,17-/m0/s1

2.1.3 InChI Key

OJQLGILETRTDGQ-IRXDYDNUSA-N

2.1.4 Canonical SMILES

C1CC(N(C1)CCCOCCOCCCNCCCCC(C(=O)O)N)C(=O)O

2.1.5 Isomeric SMILES

C1C[C@H](N(C1)CCCOCCOCCCNCCCC[C@@H](C(=O)O)N)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl19712179

2.3 Create Date

2014-11-22

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₃₇N₃O₆
Molecular Weight	403.5 g/mol
XLogP3	-4.4
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	18
Exact Mass	403.26823591 g/mol
Monoisotopic Mass	403.26823591 g/mol
Topological Polar Surface Area	134 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	438
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	1

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