Compound Summary for: CID 56670965

Molecular Formula: C28H37N5O5   Molecular Weight: 523.62388   InChIKey: GOJNJYIZSFVVBN-UHFFFAOYSA-N
Compound Information
CID 56670965
Create Date: 2012-03-06
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 523.62388 [g/mol]
Molecular FormulaC28H37N5O5
XLogP3-AA2.3
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count10
Exact Mass523.279469
MonoIsotopic Mass523.279469
Topological Polar Surface Area121
Heavy Atom Count38
Formal Charge0
Complexity815
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 Count5
Feature 3D Donor Count2
Feature 3D Hydrophobe Count1
Feature 3D Ring Count3
Effective Rotor Count15.2
Conformer Sampling RMSD1.4
CID Conformer Count80
Descriptors
IUPAC Nametert-butyl 5-[4-(ethylcarbamoyl)piperazin-1-yl]-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate
InChIInChI=1S/C28H37N5O5/c1-5-29-27(37)33-18-16-32(17-19-33)26(36)23(14-15-24(34)38-28(2,3)4)31-25(35)22-13-9-12-21(30-22)20-10-7-6-8-11-20/h6-13,23H,5,14-19H2,1-4H3,(H,29,37)(H,31,35)
InChIKeyGOJNJYIZSFVVBN-UHFFFAOYSA-N
Canonical SMILESCCNC(=O)N1CCN(CC1)C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C2=CC=CC(=N2)C3=CC=CC=C3
Isomeric SMILESCCNC(=O)N1CCN(CC1)C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C2=CC=CC(=N2)C3=CC=CC=C3
Old Version Substance Information