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(2R)-2-[1,,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-c

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摘 要: (2R)-2-[1,,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-,(4-hydroxyphenyl)acetamide,Canonical SMILES: C1CCC(CC1)NC(=O)C(C2=CC=C(C=C2)O)N(CC3=CC4=C(C=C3)OCO4)C(=O)CC5=CC=CS5,Isomeric SMILES: C1CCC(CC1)NC(=O)[C@@H](C2=CC=C(C=C
[Synonyms]

[Structure]
 (2R)-2-[1,,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-c

[ Properties Computed from Structure]
Molecular Weight506.6132 [g/mol]
Molecular FormulaC28H30N2O5S
XLogP4.1
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count8
Tautomer Count4
Exact Mass506.187543
MonoIsotopic Mass506.187543
Topological Polar Surface Area88.1
Heavy Atom Count36
Formal Charge0
Complexity740
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-[1,
3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-
(4-hydroxyphenyl)acetamide
Canonical SMILES: C1CCC(CC1)NC(=O)C(C2=CC=C(C=C2)O)N(CC3=CC4=C(C=C3)OCO4)C(=O)CC5=CC=CS5
Isomeric SMILES: C1CCC(CC1)NC(=O)[C@@H](C2=CC=C(C=C2)O)N(CC3=CC4=C(C=C3)OCO4)C(=O)CC5=CC=
CS5
InChI: InChI=1/C28H30N2O5S/c31-22-11-9-20(10-12-22)27(28(33)29-21-5-2-1-3-6-21)
30(26(32)16-23-7-4-14-36-23)17-19-8-13-24-25(15-19)35-18-34-24/h4,7-15,
21,27,31H,1-3,5-6,16-18H2,(H,29,33)/t27-/m1/s1/f/h29H

 
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