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CID 51817868

PubChem CID
51817868
Structure
CID 51817868_small.png
Molecular Formula
Status
Non-live
Molecular Weight
456.6 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51817868.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-butyl-3,3-diphenyl-2-[(2-phenylacetyl)-propylamino]propanamide

2.1.2 InChI

InChI=1S/C30H36N2O2/c1-3-5-21-31-30(34)29(32(22-4-2)27(33)23-24-15-9-6-10-16-24)28(25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,28-29H,3-5,21-23H2,1-2H3,(H,31,34)/t29-/m0/s1

2.1.3 InChIKey

KHQMCJFFUNZCFR-LJAQVGFWSA-N

2.1.4 SMILES

CCCCNC(=O)[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)N(CCC)C(=O)CC3=CC=CC=C3

2.2 Molecular Formula

C30H36N2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
456.6 g/mol
Property Name
XLogP3-AA
Property Value
6.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
12
Property Name
Exact Mass
Property Value
456.277678395 g/mol
Property Name
Monoisotopic Mass
Property Value
456.277678395 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.4 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
571
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