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(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]

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摘 要: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-,cyclohexyl-2-(4-hydroxyphenyl)acetamide,Canonical SMILES: COC1=CC=CC=C1CN(C(C2=CC=C(C=C2)O)C(=O)NC3CCCCC3)C(=O)CN4C5=CC=CC=C5N=N4,Isomeric SMILES: COC1=CC=CC=C1CN([C@@H](C2=CC=
[Synonyms]

[Structure]
 (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]

[ Properties Computed from Structure]
Molecular Weight527.61412 [g/mol]
Molecular FormulaC30H33N5O4
XLogP4.1
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count9
Tautomer Count4
Exact Mass527.253255
MonoIsotopic Mass527.253255
Topological Polar Surface Area110
Heavy Atom Count39
Formal Charge0
Complexity800
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: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-
cyclohexyl-2-(4-hydroxyphenyl)acetamide
Canonical SMILES: COC1=CC=CC=C1CN(C(C2=CC=C(C=C2)O)C(=O)NC3CCCCC3)C(=O)CN4C5=CC=CC=C5N=N4
Isomeric SMILES: COC1=CC=CC=C1CN([C@@H](C2=CC=C(C=C2)O)C(=O)NC3CCCCC3)C(=O)CN4C5=CC=CC=
C5N=N4
InChI: InChI=1/C30H33N5O4/c1-39-27-14-8-5-9-22(27)19-34(28(37)20-35-26-13-7-6-
12-25(26)32-33-35)29(21-15-17-24(36)18-16-21)30(38)31-23-10-3-2-4-11-23/
h5-9,12-18,23,29,36H,2-4,10-11,19-20H2,1H3,(H,31,38)/t29-/m0/s1/f/h31H

 
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