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CID 51748497

PubChem CID
51748497
Structure
CID 51748497_small.png
Molecular Formula
Status
Non-live
Molecular Weight
464.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51748497.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-hydroxyphenyl)acetamide

2.1.2 InChI

InChI=1S/C26H28N2O6/c1-26(2,3)27-25(31)24(18-6-4-7-19(29)14-18)28(15-20-8-5-11-32-20)23(30)13-17-9-10-21-22(12-17)34-16-33-21/h4-12,14,24,29H,13,15-16H2,1-3H3,(H,27,31)/t24-/m0/s1

2.1.3 InChIKey

QAIBQYPBLPHERE-DEOSSOPVSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C26H28N2O6

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
464.5 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
464.19473662 g/mol
Property Name
Monoisotopic Mass
Property Value
464.19473662 g/mol
Property Name
Topological Polar Surface Area
Property Value
101 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
710
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