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CID 51748683

PubChem CID
51748683
Structure
CID 51748683_small.png
Molecular Formula
Status
Non-live
Molecular Weight
494.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51748683.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-(4-hydroxy-3-methoxyphenyl)acetamide

2.1.2 InChI

InChI=1S/C27H30N2O7/c1-27(2,3)28-26(32)25(18-8-9-20(30)22(14-18)33-4)29(15-19-6-5-11-34-19)24(31)13-17-7-10-21-23(12-17)36-16-35-21/h5-12,14,25,30H,13,15-16H2,1-4H3,(H,28,32)/t25-/m0/s1

2.1.3 InChIKey

DWCZSPVUGQQSRO-VWLOTQADSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C27H30N2O7

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
494.5 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
7
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
494.20530130 g/mol
Property Name
Monoisotopic Mass
Property Value
494.20530130 g/mol
Property Name
Topological Polar Surface Area
Property Value
110 A^2
Property Name
Heavy Atom Count
Property Value
36
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
757
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