Compound Summary for: CID 56667509

Molecular Formula: C24H28N4O3   Molecular Weight: 420.50412   InChIKey: LSXWIQFJOMCJEJ-UHFFFAOYSA-N
Compound Information
CID 56667509
Create Date: 2012-03-06
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 420.50412 [g/mol]
Molecular FormulaC24H28N4O3
XLogP3-AA2.8
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count9
Exact Mass420.216141
MonoIsotopic Mass420.216141
Topological Polar Surface Area90.9
Heavy Atom Count31
Formal Charge0
Complexity672
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count4
Feature 3D Donor Count2
Feature 3D Hydrophobe Count1
Feature 3D Ring Count3
Effective Rotor Count11
Conformer Sampling RMSD1.4
CID Conformer Count158
Descriptors
IUPAC NameN-butyl-2-[[2-(3-methyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-phenylpropanamide
InChIInChI=1S/C24H28N4O3/c1-3-4-14-25-23(30)20(15-18-10-6-5-7-11-18)27-22(29)16-28-21-13-9-8-12-19(21)26-17(2)24(28)31/h5-13,20H,3-4,14-16H2,1-2H3,(H,25,30)(H,27,29)
InChIKeyLSXWIQFJOMCJEJ-UHFFFAOYSA-N
Canonical SMILESCCCCNC(=O)C(CC1=CC=CC=C1)NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C
Isomeric SMILESCCCCNC(=O)C(CC1=CC=CC=C1)NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C
Old Version Substance Information