An official website of the United States government

CID 51843807

PubChem CID
51843807
Structure
CID 51843807_small.png
Molecular Formula
Status
Non-live
Molecular Weight
440.6 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51843807.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3S)-2-[(5-methylfuran-2-yl)methyl-propanoylamino]-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)butanamide

2.1.2 InChI

InChI=1S/C27H40N2O3/c1-9-23(30)29(17-22-16-15-19(2)32-22)24(20(3)21-13-11-10-12-14-21)25(31)28-27(7,8)18-26(4,5)6/h10-16,20,24H,9,17-18H2,1-8H3,(H,28,31)/t20-,24-/m0/s1

2.1.3 InChIKey

WUFZFVQTRZLHBM-RDPSFJRHSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C27H40N2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
440.6 g/mol
Property Name
XLogP3-AA
Property Value
5.6
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
10
Property Name
Exact Mass
Property Value
440.30389314 g/mol
Property Name
Monoisotopic Mass
Property Value
440.30389314 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.6 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
619
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