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CID 52361381

PubChem CID
52361381
Structure
CID 52361381_small.png
Molecular Formula
Status
Non-live
Molecular Weight
376.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52361381.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-acetamido-2-cyclopentyl-N-(3,4-dipropoxyphenyl)acetamide

2.1.2 InChI

InChI=1S/C21H32N2O4/c1-4-12-26-18-11-10-17(14-19(18)27-13-5-2)23-21(25)20(22-15(3)24)16-8-6-7-9-16/h10-11,14,16,20H,4-9,12-13H2,1-3H3,(H,22,24)(H,23,25)/t20-/m1/s1

2.1.3 InChIKey

RBLJUHGYGMUUSG-HXUWFJFHSA-N

2.1.4 SMILES

CCCOC1=C(C=C(C=C1)NC(=O)[C@@H](C2CCCC2)NC(=O)C)OCCC

2.2 Molecular Formula

C21H32N2O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
376.5 g/mol
Property Name
XLogP3-AA
Property Value
4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
376.23620751 g/mol
Property Name
Monoisotopic Mass
Property Value
376.23620751 g/mol
Property Name
Topological Polar Surface Area
Property Value
76.7 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
465
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS