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CID 51780549

PubChem CID
51780549
Structure
CID 51780549_small.png
Molecular Formula
Status
Non-live
Molecular Weight
485.6 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51780549.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C25H31N3O5S/c1-4-5-7-12-22(25(31)27-18-34(32,33)21-15-13-19(2)14-16-21)28(3)23(29)17-26-24(30)20-10-8-6-9-11-20/h6-16,22H,4-5,17-18H2,1-3H3,(H,26,30)(H,27,31)/b12-7+/t22-/m1/s1

2.1.3 InChIKey

OOFOWACTHDXVME-JNKLARPZSA-N

2.1.4 SMILES

CCC/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

C25H31N3O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
485.6 g/mol
Property Name
XLogP3-AA
Property Value
3.5
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
11
Property Name
Exact Mass
Property Value
485.19844227 g/mol
Property Name
Monoisotopic Mass
Property Value
485.19844227 g/mol
Property Name
Topological Polar Surface Area
Property Value
121 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
807
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