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CID 51780432

PubChem CID
51780432
Structure
CID 51780432_small.png
Molecular Formula
Status
Non-live
Molecular Weight
453.6 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51780432.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[[(1R)-1-(3-hydroxyphenyl)-2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-methylamino]-2-oxoethyl]benzamide

2.1.2 InChI

InChI=1S/C26H35N3O4/c1-25(2,3)17-26(4,5)28-24(33)22(19-13-10-14-20(30)15-19)29(6)21(31)16-27-23(32)18-11-8-7-9-12-18/h7-15,22,30H,16-17H2,1-6H3,(H,27,32)(H,28,33)/t22-/m1/s1

2.1.3 InChIKey

WIJBPLYHWIRHLH-JOCHJYFZSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C26H35N3O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
453.6 g/mol
Property Name
XLogP3-AA
Property Value
4.1
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
453.26275661 g/mol
Property Name
Monoisotopic Mass
Property Value
453.26275661 g/mol
Property Name
Topological Polar Surface Area
Property Value
98.7 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
680
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
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