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CID 40496061

PubChem CID
40496061
Structure
CID 40496061_small.png
Molecular Formula
Status
Non-live
Molecular Weight
420.6 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40496061.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

2.1.2 InChI

InChI=1S/C24H28N4OS/c1-4-16(2)20-12-8-9-13-21(20)25-23(29)17(3)30-24-27-26-22(18-14-15-18)28(24)19-10-6-5-7-11-19/h5-13,16-18H,4,14-15H2,1-3H3,(H,25,29)/t16-,17-/m0/s1

2.1.3 InChIKey

KHQAGZNAVPYDHR-IRXDYDNUSA-N

2.1.4 SMILES

CC[C@H](C)C1=CC=CC=C1NC(=O)[C@H](C)SC2=NN=C(N2C3=CC=CC=C3)C4CC4

2.2 Molecular Formula

C24H28N4OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
420.6 g/mol
Property Name
XLogP3-AA
Property Value
5.5
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
420.19838270 g/mol
Property Name
Monoisotopic Mass
Property Value
420.19838270 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.1 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
565
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