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CID 51716163

PubChem CID
51716163
Structure
CID 51716163_small.png
Molecular Formula
Status
Non-live
Molecular Weight
386.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51716163.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2S)-6-methylheptan-2-yl]-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide

2.1.2 InChI

InChI=1S/C22H30N2O4/c1-14(2)6-4-7-15(3)23-20(25)16-9-10-18-19(12-16)22(27)24(21(18)26)13-17-8-5-11-28-17/h9-10,12,14-15,17H,4-8,11,13H2,1-3H3,(H,23,25)/t15-,17-/m0/s1

2.1.3 InChIKey

UBEORLYMNXARBZ-RDJZCZTQSA-N

2.1.4 SMILES

C[C@@H](CCCC(C)C)NC(=O)C1=CC2=C(C=C1)C(=O)N(C2=O)C[C@@H]3CCCO3

2.2 Molecular Formula

C22H30N2O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
386.5 g/mol
Property Name
XLogP3-AA
Property Value
3.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
386.22055744 g/mol
Property Name
Monoisotopic Mass
Property Value
386.22055744 g/mol
Property Name
Topological Polar Surface Area
Property Value
75.7A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
591
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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