Compound Summary for: CID 56674887

Molecular Formula: C23H39N5O5S2   Molecular Weight: 529.71626   InChIKey: TZODYIWCRGWHQB-UHFFFAOYSA-N
Compound Information
CID 56674887
Create Date: 2012-03-06
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 529.71626 [g/mol]
Molecular FormulaC23H39N5O5S2
XLogP3-AA2.1
H-Bond Donor5
H-Bond Acceptor7
Rotatable Bond Count5
Exact Mass529.239261
MonoIsotopic Mass529.239261
Topological Polar Surface Area196
Heavy Atom Count35
Formal Charge0
Complexity807
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count5
Feature 3D Donor Count5
Feature 3D Hydrophobe Count3
Effective Rotor Count7.4
Conformer Sampling RMSD1
CID Conformer Count391
Descriptors
IUPAC Name7,10-bis(2-methylpropyl)-4-propan-2-yl-15,16-dithia-3,6,9,12,18-pentazabicyclo[11.4.2]nonadecane-2,5,8,11,19-pentone
InChIInChI=1S/C23H39N5O5S2/c1-11(2)7-14-20(30)26-16-9-34-35-10-17(27-21(16)31)22(32)28-18(13(5)6)23(33)25-15(8-12(3)4)19(29)24-14/h11-18H,7-10H2,1-6H3,(H,24,29)(H,25,33)(H,26,30)(H,27,31)(H,28,32)
InChIKeyTZODYIWCRGWHQB-UHFFFAOYSA-N
Canonical SMILESCC(C)CC1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)C(C)C)NC2=O
Isomeric SMILESCC(C)CC1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)C(C)C)NC2=O
Old Version Substance Information