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(2R)-N-[(1R)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N

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摘 要: (2R)-N-[(1R)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-,(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide,Canonical SMILES: CC1=CC=C(O1)C(C(=O)NC2CCCCC2)N(CC3=CC=CS3)C(=O)C4COC5=CC=CC=C5O4,Isomeric SMILES: CC1=CC=C(O1)[
[Synonyms]

[Structure]
 (2R)-N-[(1R)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N

[ Properties Computed from Structure]
Molecular Weight494.6025 [g/mol]
Molecular FormulaC27H30N2O5S
XLogP3.3
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count2
Exact Mass494.187543
MonoIsotopic Mass494.187543
Topological Polar Surface Area81
Heavy Atom Count35
Formal Charge0
Complexity732
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: (2R)-N-[(1R)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-
(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
Canonical SMILES: CC1=CC=C(O1)C(C(=O)NC2CCCCC2)N(CC3=CC=CS3)C(=O)C4COC5=CC=CC=C5O4
Isomeric SMILES: CC1=CC=C(O1)[C@H](C(=O)NC2CCCCC2)N(CC3=CC=CS3)C(=O)[C@H]4COC5=CC=CC=C5O4
InChI: InChI=1/C27H30N2O5S/c1-18-13-14-23(33-18)25(26(30)28-19-8-3-2-4-9-19)29
(16-20-10-7-15-35-20)27(31)24-17-32-21-11-5-6-12-22(21)34-24/h5-7,10-15,
19,24-25H,2-4,8-9,16-17H2,1H3,(H,28,30)/t24-,25-/m1/s1/f/h28H

 
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