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CID 51748521

PubChem CID
51748521
Structure
CID 51748521_small.png
Molecular Formula
Status
Non-live
Molecular Weight
478.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51748521.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-(furan-2-ylmethyl)amino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide

2.1.2 InChI

InChI=1S/C27H30N2O6/c1-27(2,3)28-26(31)25(19-7-5-8-20(15-19)32-4)29(16-21-9-6-12-33-21)24(30)14-18-10-11-22-23(13-18)35-17-34-22/h5-13,15,25H,14,16-17H2,1-4H3,(H,28,31)/t25-/m0/s1

2.1.3 InChIKey

LKLRZQXDPPUGGP-VWLOTQADSA-N

2.1.4 SMILES

CC(C)(C)NC(=O)[C@H](C1=CC(=CC=C1)OC)N(CC2=CC=CO2)C(=O)CC3=CC4=C(C=C3)OCO4

2.2 Molecular Formula

C27H30N2O6

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
478.5 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
478.21038668 g/mol
Property Name
Monoisotopic Mass
Property Value
478.21038668 g/mol
Property Name
Topological Polar Surface Area
Property Value
90.2 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
725
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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