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CID 51831074

PubChem CID
51831074
Structure
CID 51831074_small.png
Molecular Formula
Status
Non-live
Molecular Weight
439.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51831074.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[tert-butyl-[(1R)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]benzamide

2.1.2 InChI

InChI=1S/C25H33N3O4/c1-24(2,3)27-23(32)21(17-12-14-19(29)15-13-17)28(25(4,5)6)20(30)16-26-22(31)18-10-8-7-9-11-18/h7-15,21,29H,16H2,1-6H3,(H,26,31)(H,27,32)/t21-/m1/s1

2.1.3 InChIKey

RULBGNSHQQVMHJ-OAQYLSRUSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C25H33N3O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
439.5 g/mol
Property Name
XLogP3-AA
Property Value
3.4
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
8
Property Name
Exact Mass
Property Value
439.24710654 g/mol
Property Name
Monoisotopic Mass
Property Value
439.24710654 g/mol
Property Name
Topological Polar Surface Area
Property Value
98.7 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
651
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