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CID 44747183

PubChem CID
44747183
Structure
CID 44747183_small.png
Molecular Formula
Status
Non-live
Molecular Weight
436.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44747183.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[[2-(1-acetylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decane-4-carbonyl]amino]pentanoic acid

2.1.2 InChI

InChI=1S/C22H36N4O5/c1-16(27)25-12-5-17(6-13-25)21(31)26-14-18(22(15-26)7-10-23-11-8-22)20(30)24-9-3-2-4-19(28)29/h17-18,23H,2-15H2,1H3,(H,24,30)(H,28,29)

2.1.3 InChIKey

MAMCRXKJYPBIHU-UHFFFAOYSA-N

2.1.4 SMILES

CC(=O)N1CCC(CC1)C(=O)N2CC(C3(C2)CCNCC3)C(=O)NCCCCC(=O)O

2.2 Molecular Formula

C22H36N4O5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
436.5 g/mol
Property Name
XLogP3-AA
Property Value
-3.2
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
436.26857026 g/mol
Property Name
Monoisotopic Mass
Property Value
436.26857026 g/mol
Property Name
Topological Polar Surface Area
Property Value
119 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
683
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