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Oprea1_174973,Oprea1_843278,ASN 04375640, N-[1-(cyclohexylamino)-2-met

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摘 要:Oprea1_174973,Oprea1_843278,ASN 04375640, N-[1-(cyclohexylamino)-2-methyl-1-oxopropan-2-yl]-5-phenyl-N-,(phenylmethyl)-1H-pyrrole-2-carboxamide,Canonical SMILES: CC(C)(C(=O)NC1CCCCC1)N(CC2=CC=CC=C2)C(=O)C3=CC=C(N3)C4=CC=CC=C4,InChI: InChI=1/C28H33N3O
[Synonyms]
Oprea1_174973
Oprea1_843278
ASN 04375640

[Structure]
Oprea1_174973,Oprea1_843278,ASN 04375640, N-[1-(cyclohexylamino)-2-met

[ Properties Computed from Structure]
Molecular Weight443.58052 [g/mol]
Molecular FormulaC28H33N3O2
XLogP5.7
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count7
Tautomer Count4
Exact Mass443.257277
MonoIsotopic Mass443.257277
Topological Polar Surface Area65.2
Heavy Atom Count33
Formal Charge0
Complexity646
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[1-(cyclohexylamino)-2-methyl-1-oxopropan-2-yl]-5-phenyl-N-
(phenylmethyl)-1H-pyrrole-2-carboxamide
Canonical SMILES: CC(C)(C(=O)NC1CCCCC1)N(CC2=CC=CC=C2)C(=O)C3=CC=C(N3)C4=CC=CC=C4
InChI: InChI=1/C28H33N3O2/c1-28(2,
27(33)29-23-16-10-5-11-17-23)31(20-21-12-6-3-7-13-21)26(32)25-19-18-24
(30-25)22-14-8-4-9-15-22/h3-4,6-9,12-15,18-19,23,30H,5,10-11,16-17,20H2,
1-2H3,(H,29,33)/f/h29H

 
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