Ropeginterferon-Alfa-2b

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Also known as: Schembl23594684

Molecular Formula

C₂₀H₃₇N₃O₈

Molecular Weight

447.5 g/mol

InChI Key

LICFWYDUJZDCLK-DJNXLDHESA-N

1 2D Structure

Ropeginterferon-Alfa-2b

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-1-[3,7-bis(2-methoxyethoxycarbonylamino)heptyl]pyrrolidine-2-carboxylic acid

2.1.2 InChI

InChI=1S/C20H37N3O8/c1-28-12-14-30-19(26)21-9-4-3-6-16(22-20(27)31-15-13-29-2)8-11-23-10-5-7-17(23)18(24)25/h16-17H,3-15H2,1-2H3,(H,21,26)(H,22,27)(H,24,25)/t16?,17-/m0/s1

2.1.3 InChI Key

LICFWYDUJZDCLK-DJNXLDHESA-N

2.1.4 Canonical SMILES

COCCOC(=O)NCCCCC(CCN1CCCC1C(=O)O)NC(=O)OCCOC

2.1.5 Isomeric SMILES

COCCOC(=O)NCCCCC(CCN1CCC[C@H]1C(=O)O)NC(=O)OCCOC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl23594684

2.3 Create Date

2014-11-22

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₃₇N₃O₈
Molecular Weight	447.5 g/mol
XLogP3	-1.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	18
Exact Mass	447.25806515 g/mol
Monoisotopic Mass	447.25806515 g/mol
Topological Polar Surface Area	136 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	535
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1