CID 51777876
PubChem CID
51777876
Structure
Molecular Formula
Status
Non-live
Molecular Weight
452.6 g/mol
Dates
- Create:2011-05-20
Chemical Structure Depiction
(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methylamino]-2-(2-methylphenyl)-N-(2,4,4-trimethylpentan-2-yl)acetamide
InChI=1S/C27H36N2O4/c1-18-10-8-9-11-20(18)24(25(31)28-27(5,6)16-26(2,3)4)29(7)23(30)15-19-12-13-21-22(14-19)33-17-32-21/h8-14,24H,15-17H2,1-7H3,(H,28,31)/t24-/m0/s1
LXUIEJXWNKFKII-DEOSSOPVSA-N
CC1=CC=CC=C1[C@@H](C(=O)NC(C)(C)CC(C)(C)C)N(C)C(=O)CC2=CC3=C(C=C2)OCO3
C27H36N2O4
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
452.6 g/mol
Property Name
XLogP3-AA
Property Value
5.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
452.26750763 g/mol
Property Name
Monoisotopic Mass
Property Value
452.26750763 g/mol
Property Name
Topological Polar Surface Area
Property Value
67.9 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
686
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
Old substance
CONTENTS