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CID 51843565

PubChem CID
51843565
Structure
CID 51843565_small.png
Molecular Formula
Status
Non-live
Molecular Weight
412.6 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51843565.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-tert-butyl-3-ethyl-2-[(5-methylfuran-2-yl)methyl-(2-phenylacetyl)amino]pentanamide

2.1.2 InChI

InChI=1S/C25H36N2O3/c1-7-20(8-2)23(24(29)26-25(4,5)6)27(17-21-15-14-18(3)30-21)22(28)16-19-12-10-9-11-13-19/h9-15,20,23H,7-8,16-17H2,1-6H3,(H,26,29)/t23-/m0/s1

2.1.3 InChIKey

CFFAUEXTUPKBGR-QHCPKHFHSA-N

2.1.4 SMILES

CCC(CC)[C@@H](C(=O)NC(C)(C)C)N(CC1=CC=C(O1)C)C(=O)CC2=CC=CC=C2

2.2 Molecular Formula

C25H36N2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
412.6 g/mol
Property Name
XLogP3-AA
Property Value
4.7
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
10
Property Name
Exact Mass
Property Value
412.27259301 g/mol
Property Name
Monoisotopic Mass
Property Value
412.27259301 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
547
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