An official website of the United States government

CID 51777836

PubChem CID
51777836
Structure
CID 51777836_small.png
Molecular Formula
Status
Non-live
Molecular Weight
468.6 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51777836.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methylamino]-2-(3-methoxyphenyl)-N-(2,4,4-trimethylpentan-2-yl)acetamide

2.1.2 InChI

InChI=1S/C27H36N2O5/c1-26(2,3)16-27(4,5)28-25(31)24(19-9-8-10-20(15-19)32-7)29(6)23(30)14-18-11-12-21-22(13-18)34-17-33-21/h8-13,15,24H,14,16-17H2,1-7H3,(H,28,31)/t24-/m1/s1

2.1.3 InChIKey

UTZGRBGTHNBZGW-XMMPIXPASA-N

2.1.4 SMILES

CC(C)(C)CC(C)(C)NC(=O)[C@@H](C1=CC(=CC=C1)OC)N(C)C(=O)CC2=CC3=C(C=C2)OCO3

2.2 Molecular Formula

C27H36N2O5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
468.6 g/mol
Property Name
XLogP3-AA
Property Value
4.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
468.26242225 g/mol
Property Name
Monoisotopic Mass
Property Value
468.26242225 g/mol
Property Name
Topological Polar Surface Area
Property Value
77.1 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
704
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