An official website of the United States government

CID 44751130

PubChem CID
44751130
Structure
CID 44751130_small.png
Molecular Formula
Status
Non-live
Molecular Weight
526.7 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44751130.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[(2-naphthalen-1-ylacetyl)amino]ethyl]-2-(3-phenylpropanoyl)-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C32H38N4O3/c37-29(21-26-11-6-10-25-9-4-5-12-27(25)26)34-19-20-35-31(39)28-22-36(23-32(28)15-17-33-18-16-32)30(38)14-13-24-7-2-1-3-8-24/h1-12,28,33H,13-23H2,(H,34,37)(H,35,39)

2.1.3 InChIKey

ANUPELUTMHEHAH-UHFFFAOYSA-N

2.1.4 SMILES

C1CNCCC12CN(CC2C(=O)NCCNC(=O)CC3=CC=CC4=CC=CC=C43)C(=O)CCC5=CC=CC=C5

2.2 Molecular Formula

C32H38N4O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
526.7 g/mol
Property Name
XLogP3-AA
Property Value
3
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
526.29439109 g/mol
Property Name
Monoisotopic Mass
Property Value
526.29439109 g/mol
Property Name
Topological Polar Surface Area
Property Value
90.5 A^2
Property Name
Heavy Atom Count
Property Value
39
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
835
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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