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(2S)-N-(3-acetamidophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(5-methylfur

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摘 要: (2S)-N-(3-acetamidophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(5-methylfuran-,2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide,Canonical SMILES: CC1=CC=C(O1)C(C(=O)NC2CCCCC2)N(C3=CC=CC(=C3)NC(=O)C)C(=O)C4COC5=CC=CC=,C5O4,Isomeric SMILES: CC1=
[Synonyms]

[Structure]
 (2S)-N-(3-acetamidophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(5-methylfur

[ Properties Computed from Structure]
Molecular Weight531.59952 [g/mol]
Molecular FormulaC30H33N3O6
XLogP3.4
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count4
Exact Mass531.236936
MonoIsotopic Mass531.236936
Topological Polar Surface Area110
Heavy Atom Count39
Formal Charge0
Complexity864
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2S)-N-(3-acetamidophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(5-methylfuran-
2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
Canonical SMILES: CC1=CC=C(O1)C(C(=O)NC2CCCCC2)N(C3=CC=CC(=C3)NC(=O)C)C(=O)C4COC5=CC=CC=
C5O4
Isomeric SMILES: CC1=CC=C(O1)[C@H](C(=O)NC2CCCCC2)N(C3=CC=CC(=C3)NC(=O)C)C(=O)[C@@H]
4COC5=CC=CC=C5O4
InChI: InChI=1/C30H33N3O6/c1-19-15-16-26(38-19)28(29(35)32-21-9-4-3-5-10-21)33
(23-12-8-11-22(17-23)31-20(2)34)30(36)27-18-37-24-13-6-7-14-25(24)39-27/
h6-8,11-17,21,27-28H,3-5,9-10,18H2,1-2H3,(H,31,34)(H,32,35)/t27-,
28+/m0/s1/f/h31-32H

 
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