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CID 51751779

PubChem CID
51751779
Structure
CID 51751779_small.png
Molecular Formula
Status
Non-live
Molecular Weight
442.6 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51751779.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3S)-2-[furan-2-ylmethyl-(2-methoxyacetyl)amino]-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)butanamide

2.1.2 InChI

InChI=1S/C26H38N2O4/c1-19(20-12-9-8-10-13-20)23(24(30)27-26(5,6)18-25(2,3)4)28(22(29)17-31-7)16-21-14-11-15-32-21/h8-15,19,23H,16-18H2,1-7H3,(H,27,30)/t19-,23-/m0/s1

2.1.3 InChIKey

YIOCYYXVCHNZJX-CVDCTZTESA-N

2.1.4 SMILES

C[C@@H](C1=CC=CC=C1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)N(CC2=CC=CO2)C(=O)COC

2.2 Molecular Formula

C26H38N2O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
442.6 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
4
Property Name
Rotatable Bond Count
Property Value
11
Property Name
Exact Mass
Property Value
442.28315770 g/mol
Property Name
Monoisotopic Mass
Property Value
442.28315770 g/mol
Property Name
Topological Polar Surface Area
Property Value
71.8 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
607
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