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CID 51843552

PubChem CID
51843552
Structure
CID 51843552_small.png
Molecular Formula
Status
Non-live
Molecular Weight
418.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51843552.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-N-tert-butyl-2-[(5-methylfuran-2-yl)methyl-(2-phenylacetyl)amino]-2-phenylacetamide

2.1.2 InChI

InChI=1S/C26H30N2O3/c1-19-15-16-22(31-19)18-28(23(29)17-20-11-7-5-8-12-20)24(21-13-9-6-10-14-21)25(30)27-26(2,3)4/h5-16,24H,17-18H2,1-4H3,(H,27,30)/t24-/m1/s1

2.1.3 InChIKey

ATPXDJRIDJYSOV-XMMPIXPASA-N

2.1.4 SMILES

CC1=CC=C(O1)CN([C@H](C2=CC=CC=C2)C(=O)NC(C)(C)C)C(=O)CC3=CC=CC=C3

2.2 Molecular Formula

C26H30N2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
418.5 g/mol
Property Name
XLogP3-AA
Property Value
4.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
418.22564282 g/mol
Property Name
Monoisotopic Mass
Property Value
418.22564282 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.6 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
588
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