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CID 44745989

PubChem CID
44745989
Structure
CID 44745989_small.png
Molecular Formula
Status
Non-live
Molecular Weight
429.6 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44745989.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

propan-2-yl 2-[[2-(4-phenylbutanoyl)-2,8-diazaspiro[4.5]decane-4-carbonyl]amino]acetate

2.1.2 InChI

InChI=1S/C24H35N3O4/c1-18(2)31-22(29)15-26-23(30)20-16-27(17-24(20)11-13-25-14-12-24)21(28)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,18,20,25H,6,9-17H2,1-2H3,(H,26,30)

2.1.3 InChIKey

LRSUOUOMWIHIJR-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)OC(=O)CNC(=O)C1CN(CC12CCNCC2)C(=O)CCCC3=CC=CC=C3

2.2 Molecular Formula

C24H35N3O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
429.6 g/mol
Property Name
XLogP3-AA
Property Value
1.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
429.26275661 g/mol
Property Name
Monoisotopic Mass
Property Value
429.26275661 g/mol
Property Name
Topological Polar Surface Area
Property Value
87.7 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
624
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