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CID 51780625

PubChem CID
51780625
Structure
CID 51780625_small.png
Molecular Formula
Status
Non-live
Molecular Weight
457.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51780625.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[methyl-[(E,2R)-1-[(4-methylphenyl)sulfonylmethylamino]-1-oxopent-3-en-2-yl]amino]-2-oxoethyl]benzamide

2.1.2 InChI

InChI=1S/C23H27N3O5S/c1-4-8-20(23(29)25-16-32(30,31)19-13-11-17(2)12-14-19)26(3)21(27)15-24-22(28)18-9-6-5-7-10-18/h4-14,20H,15-16H2,1-3H3,(H,24,28)(H,25,29)/b8-4+/t20-/m1/s1

2.1.3 InChIKey

DQHOKTNQDQLQOG-BTZGUFSASA-N

2.1.4 SMILES

C/C=C/[C@H](C(=O)NCS(=O)(=O)C1=CC=C(C=C1)C)N(C)C(=O)CNC(=O)C2=CC=CC=C2

2.2 Molecular Formula

C23H27N3O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
457.5 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
457.16714214 g/mol
Property Name
Monoisotopic Mass
Property Value
457.16714214 g/mol
Property Name
Topological Polar Surface Area
Property Value
121 A^2
Property Name
Heavy Atom Count
Property Value
32
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
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
1
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