CID 51780641
PubChem CID
51780641
Structure
Molecular Formula
Status
Non-live
Molecular Weight
487.6 g/mol
Dates
- Create:2011-05-20
Chemical Structure Depiction
N-[2-[methyl-[(2R)-1-[(4-methylphenyl)sulfonylmethylamino]-1-oxoheptan-2-yl]amino]-2-oxoethyl]benzamide
InChI=1S/C25H33N3O5S/c1-4-5-7-12-22(25(31)27-18-34(32,33)21-15-13-19(2)14-16-21)28(3)23(29)17-26-24(30)20-10-8-6-9-11-20/h6,8-11,13-16,22H,4-5,7,12,17-18H2,1-3H3,(H,26,30)(H,27,31)/t22-/m1/s1
QKBZVYIRUYTZQP-JOCHJYFZSA-N
CCCCC[C@H](C(=O)NCS(=O)(=O)C1=CC=C(C=C1)C)N(C)C(=O)CNC(=O)C2=CC=CC=C2
C25H33N3O5S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
487.6 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
12
Property Name
Exact Mass
Property Value
487.21409234 g/mol
Property Name
Monoisotopic Mass
Property Value
487.21409234 g/mol
Property Name
Topological Polar Surface Area
Property Value
121 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
766
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
Old substance
CONTENTS