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CID 44747170

PubChem CID
44747170
Structure
CID 44747170_small.png
Molecular Formula
Status
Non-live
Molecular Weight
407.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44747170.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C22H37N3O4/c1-21(8-4-2-5-9-21)20(29)25-15-17(22(16-25)10-13-23-14-11-22)19(28)24-12-6-3-7-18(26)27/h17,23H,2-16H2,1H3,(H,24,28)(H,26,27)

2.1.3 InChIKey

MPIWKYBFJPQBEZ-UHFFFAOYSA-N

2.1.4 SMILES

CC1(CCCCC1)C(=O)N2CC(C3(C2)CCNCC3)C(=O)NCCCCC(=O)O

2.2 Molecular Formula

C22H37N3O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
407.5 g/mol
Property Name
XLogP3-AA
Property Value
-0.7
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
407.27840667 g/mol
Property Name
Monoisotopic Mass
Property Value
407.27840667 g/mol
Property Name
Topological Polar Surface Area
Property Value
98.7 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
609
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