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CID 51780761

PubChem CID
51780761
Structure
CID 51780761_small.png
Molecular Formula
Status
Non-live
Molecular Weight
457.6 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51780761.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenanthren-9-ylethyl]-N-methyl-5-oxopyrrolidine-2-carboxamide

2.1.2 InChI

InChI=1S/C28H31N3O3/c1-31(28(34)24-15-16-25(32)30-24)26(27(33)29-19-10-3-2-4-11-19)23-17-18-9-5-6-12-20(18)21-13-7-8-14-22(21)23/h5-9,12-14,17,19,24,26H,2-4,10-11,15-16H2,1H3,(H,29,33)(H,30,32)/t24-,26+/m0/s1

2.1.3 InChIKey

WISUCTIIWRTWPF-AZGAKELHSA-N

2.1.4 SMILES

CN([C@H](C1=CC2=CC=CC=C2C3=CC=CC=C31)C(=O)NC4CCCCC4)C(=O)[C@@H]5CCC(=O)N5

2.2 Molecular Formula

C28H31N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
457.6 g/mol
Property Name
XLogP3-AA
Property Value
4.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
457.23654186 g/mol
Property Name
Monoisotopic Mass
Property Value
457.23654186 g/mol
Property Name
Topological Polar Surface Area
Property Value
78.5A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
764
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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