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CID 30537793

PubChem CID
30537793
Structure
CID 30537793_small.png
Molecular Formula
Status
Non-live
Molecular Weight
470.6 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30537793.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide

2.1.2 InChI

InChI=1S/C26H34N2O6/c1-6-7-12-28-24(29)14-20(25(28)17-8-10-19(31-2)11-9-17)26(30)27-16-18-13-22(33-4)23(34-5)15-21(18)32-3/h8-11,13,15,20,25H,6-7,12,14,16H2,1-5H3,(H,27,30)/t20-,25-/m0/s1

2.1.3 InChIKey

LFKIHDXYFBBGEC-CPJSRVTESA-N

2.1.4 SMILES

CCCCN1[C@H]([C@H](CC1=O)C(=O)NCC2=CC(=C(C=C2OC)OC)OC)C3=CC=C(C=C3)OC

2.2 Molecular Formula

C26H34N2O6

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
470.6 g/mol
Property Name
XLogP3-AA
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
11
Property Name
Exact Mass
Property Value
470.24168681 g/mol
Property Name
Monoisotopic Mass
Property Value
470.24168681 g/mol
Property Name
Topological Polar Surface Area
Property Value
86.3 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
653
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