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CID 30544920

PubChem CID
30544920
Structure
CID 30544920_small.png
Molecular Formula
Status
Non-live
Molecular Weight
487.6 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30544920.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R)-1-butyl-2-(4-methoxyphenyl)-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

2.1.2 InChI

InChI=1S/C25H33N3O5S/c1-4-5-14-28-23(29)15-22(24(28)18-10-12-21(33-3)13-11-18)25(30)27-16-19-8-6-7-9-20(19)17-34(31,32)26-2/h6-13,22,24,26H,4-5,14-17H2,1-3H3,(H,27,30)/t22-,24-/m1/s1

2.1.3 InChIKey

WKHBJYFPMDXSCS-ISKFKSNPSA-N

2.1.4 SMILES

CCCCN1[C@@H]([C@@H](CC1=O)C(=O)NCC2=CC=CC=C2CS(=O)(=O)NC)C3=CC=C(C=C3)OC

2.2 Molecular Formula

C25H33N3O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
487.6 g/mol
Property Name
XLogP3-AA
Property Value
1.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
11
Property Name
Exact Mass
Property Value
487.21409234 g/mol
Property Name
Monoisotopic Mass
Property Value
487.21409234 g/mol
Property Name
Topological Polar Surface Area
Property Value
113 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
776
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