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CID 51762808

PubChem CID
51762808
Structure
CID 51762808_small.png
Molecular Formula
Status
Non-live
Molecular Weight
429.1 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51762808.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[(2-chloroacetyl)-hexylamino]-2-cyclohexyl-N-(2,4,4-trimethylpentan-2-yl)acetamide

2.1.2 InChI

InChI=1S/C24H45ClN2O2/c1-7-8-9-13-16-27(20(28)17-25)21(19-14-11-10-12-15-19)22(29)26-24(5,6)18-23(2,3)4/h19,21H,7-18H2,1-6H3,(H,26,29)/t21-/m0/s1

2.1.3 InChIKey

DYVSYPPDCTZCGW-NRFANRHFSA-N

2.1.4 SMILES

CCCCCCN([C@@H](C1CCCCC1)C(=O)NC(C)(C)CC(C)(C)C)C(=O)CCl

2.2 Molecular Formula

C24H45ClN2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
429.1 g/mol
Property Name
XLogP3-AA
Property Value
7.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
12
Property Name
Exact Mass
Property Value
428.3169564 g/mol
Property Name
Monoisotopic Mass
Property Value
428.3169564 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.4 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
508
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