1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-1-[3-[2-[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]propoxy]ethoxy]propyl]pyrrolidine-2-carboxylic acid

2.1.2 InChI

InChI=1S/C17H32N2O7/c1-13(20)15(17(23)24)18-6-3-9-25-11-12-26-10-4-8-19-7-2-5-14(19)16(21)22/h13-15,18,20H,2-12H2,1H3,(H,21,22)(H,23,24)/t13-,14+,15+/m1/s1

2.1.3 InChI Key

CJVXHUAPYZJGDW-ILXRZTDVSA-N

2.1.4 Canonical SMILES

CC(C(C(=O)O)NCCCOCCOCCCN1CCCC1C(=O)O)O

2.1.5 Isomeric SMILES

C[C@H]([C@@H](C(=O)O)NCCCOCCOCCCN1CCC[C@H]1C(=O)O)O

2.2 Create Date

2014-11-22

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₃₂N₂O₇
Molecular Weight	376.4 g/mol
XLogP3	-4.8
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	15
Exact Mass	376.22095136 g/mol
Monoisotopic Mass	376.22095136 g/mol
Topological Polar Surface Area	129 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	422
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

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