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(2S)-N-cyclohexyl-2-(4-hydroxyphenyl)-2-[phenylmethyl-(2-thiophen-2-,

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摘 要: (2S)-N-cyclohexyl-2-(4-hydroxyphenyl)-2-[phenylmethyl-(2-thiophen-2-,ylacetyl)amino]acetamide,Canonical SMILES: C1CCC(CC1)NC(=O)C(C2=CC=C(C=C2)O)N(CC3=CC=CC=C3)C(=O)CC4=CC=CS4,Isomeric SMILES: C1CCC(CC1)NC(=O)[C@H](C2=CC=C(C=C2)O)N(CC3=CC=CC=C3)C(=O
[Synonyms]

[Structure]
 (2S)-N-cyclohexyl-2-(4-hydroxyphenyl)-2-[phenylmethyl-(2-thiophen-2-,

[ Properties Computed from Structure]
Molecular Weight462.6037 [g/mol]
Molecular FormulaC27H30N2O3S
XLogP4.3
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count8
Tautomer Count4
Exact Mass462.197714
MonoIsotopic Mass462.197714
Topological Polar Surface Area69.6
Heavy Atom Count33
Formal Charge0
Complexity625
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: (2S)-N-cyclohexyl-2-(4-hydroxyphenyl)-2-[phenylmethyl-(2-thiophen-2-
ylacetyl)amino]acetamide
Canonical SMILES: C1CCC(CC1)NC(=O)C(C2=CC=C(C=C2)O)N(CC3=CC=CC=C3)C(=O)CC4=CC=CS4
Isomeric SMILES: C1CCC(CC1)NC(=O)[C@H](C2=CC=C(C=C2)O)N(CC3=CC=CC=C3)C(=O)CC4=CC=CS4
InChI: InChI=1/C27H30N2O3S/c30-23-15-13-21(14-16-23)26(27(32)28-22-10-5-2-6-11-
22)29(19-20-8-3-1-4-9-20)25(31)18-24-12-7-17-33-24/h1,3-4,7-9,12-17,22,
26,30H,2,5-6,10-11,18-19H2,(H,28,32)/t26-/m0/s1/f/h28H

 
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