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N-[(1S)-2-oxo-1-phenyl-2-(phenylmethylamino)ethyl]-N-(thiophen-2-,ylm

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摘 要: N-[(1S)-2-oxo-1-phenyl-2-(phenylmethylamino)ethyl]-N-(thiophen-2-,ylmethyl)pyrazine-2-carboxamide,Canonical SMILES: C1=CC=C(C=C1)CNC(=O)C(C2=CC=CC=C2)N(CC3=CC=CS3)C(=O)C4=NC=CN=C4,Isomeric SMILES: C1=CC=C(C=C1)CNC(=O)[C@H](C2=CC=CC=C2)N(CC3=CC=CS3)C
[Synonyms]

[Structure]
 N-[(1S)-2-oxo-1-phenyl-2-(phenylmethylamino)ethyl]-N-(thiophen-2-,ylm

[ Properties Computed from Structure]
Molecular Weight442.53278 [g/mol]
Molecular FormulaC25H22N4O2S
XLogP2.9
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count8
Tautomer Count2
Exact Mass442.146347
MonoIsotopic Mass442.146347
Topological Polar Surface Area75.2
Heavy Atom Count32
Formal Charge0
Complexity607
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[(1S)-2-oxo-1-phenyl-2-(phenylmethylamino)ethyl]-N-(thiophen-2-
ylmethyl)pyrazine-2-carboxamide
Canonical SMILES: C1=CC=C(C=C1)CNC(=O)C(C2=CC=CC=C2)N(CC3=CC=CS3)C(=O)C4=NC=CN=C4
Isomeric SMILES: C1=CC=C(C=C1)CNC(=O)[C@H](C2=CC=CC=C2)N(CC3=CC=CS3)C(=O)C4=NC=CN=C4
InChI: InChI=1/C25H22N4O2S/c30-24(28-16-19-8-3-1-4-9-19)23(20-10-5-2-6-11-20)29
(18-21-12-7-15-32-21)25(31)22-17-26-13-14-27-22/h1-15,17,23H,16,18H2,(H,
28,30)/t23-/m0/s1/f/h28H

 
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