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CID 51748937

PubChem CID
51748937
Structure
CID 51748937_small.png
Molecular Formula
Status
Non-live
Molecular Weight
410.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51748937.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2R)-1-(cyclohexylamino)-3-ethyl-1-oxopentan-2-yl]-N-(furan-2-ylmethyl)benzamide

2.1.2 InChI

InChI=1S/C25H34N2O3/c1-3-19(4-2)23(24(28)26-21-14-9-6-10-15-21)27(18-22-16-11-17-30-22)25(29)20-12-7-5-8-13-20/h5,7-8,11-13,16-17,19,21,23H,3-4,6,9-10,14-15,18H2,1-2H3,(H,26,28)/t23-/m1/s1

2.1.3 InChIKey

YUISZFXXOXPMLQ-HSZRJFAPSA-N

2.1.4 SMILES

CCC(CC)[C@H](C(=O)NC1CCCCC1)N(CC2=CC=CO2)C(=O)C3=CC=CC=C3

2.2 Molecular Formula

C25H34N2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
410.5 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
3
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
410.25694295 g/mol
Property Name
Monoisotopic Mass
Property Value
410.25694295 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.6 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
537
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