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ZINC00921224 ethyl,4-[[2-(benzotriazol-1-yl)acetyl]-[(1R)-2-(cyclohexy

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摘 要:ZINC00921224 ethyl,4-[[2-(benzotriazol-1-yl)acetyl]-[(1R)-2-(cyclohexylamino)-1-(4-,hydroxyphenyl)-2-oxoethyl]amino]benzoate,Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)N(C(C2=CC=C(C=C2)O)C(=O)NC3CCCCC3)C(=O)CN4C5=CC=CC=,C5N=N4,Isomeric SMILES: CCOC(=O)C1
[Synonyms]
ZINC00921224
[Structure]
ZINC00921224 ethyl,4-[[2-(benzotriazol-1-yl)acetyl]-[(1R)-2-(cyclohexy

[ Properties Computed from Structure]
Molecular Weight555.62422 [g/mol]
Molecular FormulaC31H33N5O5
XLogP4.4
H-Bond Donor2
H-Bond Acceptor8
Rotatable Bond Count10
Tautomer Count4
Exact Mass555.248169
MonoIsotopic Mass555.248169
Topological Polar Surface Area127
Heavy Atom Count41
Formal Charge0
Complexity882
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: ethyl
4-[[2-(benzotriazol-1-yl)acetyl]-[(1R)-2-(cyclohexylamino)-1-(4-
hydroxyphenyl)-2-oxoethyl]amino]benzoate
Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)N(C(C2=CC=C(C=C2)O)C(=O)NC3CCCCC3)C(=O)CN4C5=CC=CC=
C5N=N4
Isomeric SMILES: CCOC(=O)C1=CC=C(C=C1)N([C@H](C2=CC=C(C=C2)O)C(=O)NC3CCCCC3)C(=O)CN4C5=
CC=CC=C5N=N4
InChI: InChI=1/C31H33N5O5/c1-2-41-31(40)22-12-16-24(17-13-22)36(28(38)20-35-27-
11-7-6-10-26(27)33-34-35)29(21-14-18-25(37)19-15-21)30(39)32-23-8-4-3-5-
9-23/h6-7,10-19,23,29,37H,2-5,8-9,20H2,1H3,(H,32,39)/t29-/m1/s1/f/h32H

 
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