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(2S)-N-[(1R)-2-(cyclohexylamino)-1-(1,,3-dimethylpyrazol-4-yl)-2-oxoe

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摘 要: (2S)-N-[(1R)-2-(cyclohexylamino)-1-(1,,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,,4-benzodioxine-2-carboxamide,Canonical SMILES: CC1=NN(C=C1C(C(=O)NC2CCCCC2)N(CCC3=CC=CC=C3)C(=O)C4COC5=CC=CC=C5O4)C,Isomeric SMILES: CC1=NN(C
[Synonyms]

[Structure]
 (2S)-N-[(1R)-2-(cyclohexylamino)-1-(1,,3-dimethylpyrazol-4-yl)-2-oxoe

[ Properties Computed from Structure]
Molecular Weight516.63124 [g/mol]
Molecular FormulaC30H36N4O4
XLogP4.1
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count2
Exact Mass516.273656
MonoIsotopic Mass516.273656
Topological Polar Surface Area85.7
Heavy Atom Count38
Formal Charge0
Complexity784
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-[(1R)-2-(cyclohexylamino)-1-(1,
3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,
4-benzodioxine-2-carboxamide
Canonical SMILES: CC1=NN(C=C1C(C(=O)NC2CCCCC2)N(CCC3=CC=CC=C3)C(=O)C4COC5=CC=CC=C5O4)C
Isomeric SMILES: CC1=NN(C=C1[C@H](C(=O)NC2CCCCC2)N(CCC3=CC=CC=C3)C(=O)[C@@H]4COC5=CC=CC=
C5O4)C
InChI: InChI=1/C30H36N4O4/c1-21-24(19-33(2)32-21)28(29(35)31-23-13-7-4-8-14-23)
34(18-17-22-11-5-3-6-12-22)30(36)27-20-37-25-15-9-10-16-26(25)38-27/h3,
5-6,9-12,15-16,19,23,27-28H,4,7-8,13-14,17-18,20H2,1-2H3,(H,31,35)/t27-,
28+/m0/s1/f/h31H

 
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