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CID 51799471

PubChem CID
51799471
Structure
CID 51799471_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 51799471.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2R,3R)-1-(tert-butylamino)-1-oxo-3-phenylbutan-2-yl]-3-methyl-N-[(5-methylfuran-2-yl)methyl]butanamide

2.1.2 InChI

InChI=1S/C25H36N2O3/c1-17(2)15-22(28)27(16-21-14-13-18(3)30-21)23(24(29)26-25(5,6)7)19(4)20-11-9-8-10-12-20/h8-14,17,19,23H,15-16H2,1-7H3,(H,26,29)/t19-,23-/m1/s1

2.1.3 InChIKey

HXNFTYSGMSJPNT-AUSIDOKSSA-N

2.1.4 SMILES

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

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
4.6
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
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
563
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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