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CID 25413674

PubChem CID
25413674
Structure
CID 25413674_small.png
Molecular Formula
Status
Non-live
Molecular Weight
435.5 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25413674.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2R,5S,6S,7S)-6-N-benzyl-2-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

2.1.2 InChI

InChI=1S/C25H29N3O4/c1-2-14-28-21(23(30)27-17-10-6-7-11-17)25-13-12-18(32-25)19(20(25)24(28)31)22(29)26-15-16-8-4-3-5-9-16/h2-5,8-9,12-13,17-21H,1,6-7,10-11,14-15H2,(H,26,29)(H,27,30)/t18-,19+,20+,21-,25+/m0/s1

2.1.3 InChIKey

ZVJNDYNNGZZHDZ-AIBHGQCCSA-N

2.1.4 SMILES

C=CCN1[C@H]([C@]23C=C[C@H](O2)[C@H]([C@@H]3C1=O)C(=O)NCC4=CC=CC=C4)C(=O)NC5CCCC5

2.2 Molecular Formula

C25H29N3O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
435.5 g/mol
Property Name
XLogP3-AA
Property Value
1.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
435.21580641 g/mol
Property Name
Monoisotopic Mass
Property Value
435.21580641 g/mol
Property Name
Topological Polar Surface Area
Property Value
87.7 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
814
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
5
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