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CID 39886439

PubChem CID
39886439
Structure
CID 39886439_small.png
Molecular Formula
Status
Non-live
Molecular Weight
478.6 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39886439.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-2-(4-methoxyphenyl)sulfonyl-N-[(2S)-4-phenylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2.1.2 InChI

InChI=1S/C27H30N2O4S/c1-20(12-13-21-8-4-3-5-9-21)28-27(30)26-18-22-10-6-7-11-23(22)19-29(26)34(31,32)25-16-14-24(33-2)15-17-25/h3-11,14-17,20,26H,12-13,18-19H2,1-2H3,(H,28,30)/t20-,26+/m0/s1

2.1.3 InChIKey

YWVNEIMUUQENQN-RXFWQSSRSA-N

2.1.4 SMILES

C[C@@H](CCC1=CC=CC=C1)NC(=O)[C@H]2CC3=CC=CC=C3CN2S(=O)(=O)C4=CC=C(C=C4)OC

2.2 Molecular Formula

C27H30N2O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
478.6 g/mol
Property Name
XLogP3-AA
Property Value
4.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
478.19262862 g/mol
Property Name
Monoisotopic Mass
Property Value
478.19262862 g/mol
Property Name
Topological Polar Surface Area
Property Value
84.1 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
753
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