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CID 51831086

PubChem CID
51831086
Structure
CID 51831086_small.png
Molecular Formula
Status
Non-live
Molecular Weight
507.7 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51831086.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[tert-butyl-[(1S)-1-(2,4-dimethylphenyl)-2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]amino]-2-oxoethyl]benzamide

2.1.2 InChI

InChI=1S/C31H45N3O3/c1-21-16-17-24(22(2)18-21)26(28(37)33-31(9,10)20-29(3,4)5)34(30(6,7)8)25(35)19-32-27(36)23-14-12-11-13-15-23/h11-18,26H,19-20H2,1-10H3,(H,32,36)(H,33,37)/t26-/m0/s1

2.1.3 InChIKey

MPBWRSIPRWDBLU-SANMLTNESA-N

2.1.4 SMILES

CC1=CC(=C(C=C1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)N(C(=O)CNC(=O)C2=CC=CC=C2)C(C)(C)C)C

2.2 Molecular Formula

C31H45N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
507.7 g/mol
Property Name
XLogP3-AA
Property Value
6.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
507.34609231 g/mol
Property Name
Monoisotopic Mass
Property Value
507.34609231 g/mol
Property Name
Topological Polar Surface Area
Property Value
78.5 A^2
Property Name
Heavy Atom Count
Property Value
37
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
787
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