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CID 51843573

PubChem CID
51843573
Structure
CID 51843573_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 51843573.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C25H36N2O3/c1-5-8-16-26-25(29)24(21(6-2)7-3)27(18-22-15-14-19(4)30-22)23(28)17-20-12-10-9-11-13-20/h9-15,21,24H,5-8,16-18H2,1-4H3,(H,26,29)/t24-/m1/s1

2.1.3 InChIKey

CTSFRKYAAZIEBS-XMMPIXPASA-N

2.1.4 SMILES

CCCCNC(=O)[C@@H](C(CC)CC)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
5
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
12
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
515
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