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CID 51764325

PubChem CID
51764325
Structure
CID 51764325_small.png
Molecular Formula
Status
Non-live
Molecular Weight
501.7 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51764325.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(1S)-1-cyclohexyl-2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-N-hexyl-3-nitrobenzamide

2.1.2 InChI

InChI=1S/C29H47N3O4/c1-7-8-9-13-19-31(27(34)23-17-14-18-24(20-23)32(35)36)25(22-15-11-10-12-16-22)26(33)30-29(5,6)21-28(2,3)4/h14,17-18,20,22,25H,7-13,15-16,19,21H2,1-6H3,(H,30,33)/t25-/m0/s1

2.1.3 InChIKey

COGRXEBHUYEDCB-VWLOTQADSA-N

2.1.4 SMILES

CCCCCCN([C@@H](C1CCCCC1)C(=O)NC(C)(C)CC(C)(C)C)C(=O)C2=CC(=CC=C2)[N+](=O)[O-]

2.2 Molecular Formula

C29H47N3O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
501.7 g/mol
Property Name
XLogP3-AA
Property Value
8
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
12
Property Name
Exact Mass
Property Value
501.35665699 g/mol
Property Name
Monoisotopic Mass
Property Value
501.35665699 g/mol
Property Name
Topological Polar Surface Area
Property Value
95.2 A^2
Property Name
Heavy Atom Count
Property Value
36
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
719
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