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(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(3-fluorophenyl)amino]-2-(3,,4-

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摘 要: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(3-fluorophenyl)amino]-2-(3,,4-dihydroxyphenyl)-N-(phenylmethyl)acetamide,Canonical SMILES: C1=CC=C(C=C1)CNC(=O)C(C2=CC(=C(C=C2)O)O)N(C3=CC(=CC=C3)F)C(=O)CN4C5=CC=,CC=C5N=N4,Isomeric SMILES: C1=CC=C(C=C1)CNC(=O)
[Synonyms]

[Structure]
 (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(3-fluorophenyl)amino]-2-(3,,4-

[ Properties Computed from Structure]
Molecular Weight525.530363 [g/mol]
Molecular FormulaC29H24FN5O4
XLogP4.1
H-Bond Donor3
H-Bond Acceptor8
Rotatable Bond Count8
Tautomer Count20
Exact Mass525.181232
MonoIsotopic Mass525.181232
Topological Polar Surface Area121
Heavy Atom Count39
Formal Charge0
Complexity830
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: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(3-fluorophenyl)amino]-2-(3,
4-dihydroxyphenyl)-N-(phenylmethyl)acetamide
Canonical SMILES: C1=CC=C(C=C1)CNC(=O)C(C2=CC(=C(C=C2)O)O)N(C3=CC(=CC=C3)F)C(=O)CN4C5=CC=
CC=C5N=N4
Isomeric SMILES: C1=CC=C(C=C1)CNC(=O)[C@@H](C2=CC(=C(C=C2)O)O)N(C3=CC(=CC=C3)F)C(=O)
CN4C5=CC=CC=C5N=N4
InChI: InChI=1/C29H24FN5O4/c30-21-9-6-10-22(16-21)35(27(38)18-34-24-12-5-4-11-
23(24)32-33-34)28(20-13-14-25(36)26(37)15-20)29(39)31-17-19-7-2-1-3-8-
19/h1-16,28,36-37H,17-18H2,(H,31,39)/t28-/m1/s1/f/h31H

 
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