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ASN 04483850,,, :Molecular Weight462.58716 [g/mol]Molecular FormulaC

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摘 要:ASN 04483850,,, :Molecular Weight462.58716 [g/mol]Molecular FormulaC26H34N6O2XLogP5.2H-Bond Donor1H-Bond Acceptor6Rotatable Bond Count10Tautomer Count2Exact Mass462.274324MonoIsotopic Mass462.274324Topological Polar Surface Area93Heavy Atom Count34
[Synonyms]
ASN 04483850


Properties Computed from Structure:Molecular Weight462.58716 [g/mol]Molecular FormulaC26H34N6O2XLogP5.2H-Bond Donor1H-Bond Acceptor6Rotatable Bond Count10Tautomer Count2Exact Mass462.274324MonoIsotopic Mass462.274324Topological Polar Surface Area93Heavy Atom Count34Formal Charge0Complexity652Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count1Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: N-tert-butyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-(2-
phenylethyl)amino]butanamide
Canonical SMILES: CCC(C(=O)NC(C)(C)C)N(CCC1=CC=CC=C1)C(=O)CN2N=C(N=N2)C3=CC=C(C=C3)C
InChI: InChI=1/C26H34N6O2/c1-6-22(25(34)27-26(3,
4)5)31(17-16-20-10-8-7-9-11-20)23(33)18-32-29-24(28-30-32)21-14-12-19(2)
13-15-21/h7-15,22H,6,16-18H2,1-5H3,(H,27,34)/f/h27H


Compound Info:CID: 3190065  Create Date: 2005-08-10

Similar Compounds: 228 Links


Substance Info:Substances: 4 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 9049647 - External ID: 3190065

Substance Vendors: 2 Links
   ASINEX ( 1 )
SID: 4169580 - External ID: ASN 04483850
   ChemSpider ( 1 )
SID: 34530847 - External ID: 2441216

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 5531926 - External ID: 3892439

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID3190065Molecular Weight462.58716 [g/mol]Molecular FormulaC26H34N6O2XLogP5.2H-Bond Donor1H-Bond Acceptor6  Links
Chemical Structure Search

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[Structure]
ASN 04483850,,,   :Molecular Weight462.58716 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight462.58716 [g/mol]
Molecular FormulaC26H34N6O2
XLogP5.2
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count10
Tautomer Count2
Exact Mass462.274324
MonoIsotopic Mass462.274324
Topological Polar Surface Area93
Heavy Atom Count34
Formal Charge0
Complexity652
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-tert-butyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-(2-
phenylethyl)amino]butanamide
Canonical SMILES: CCC(C(=O)NC(C)(C)C)N(CCC1=CC=CC=C1)C(=O)CN2N=C(N=N2)C3=CC=C(C=C3)C
InChI: InChI=1/C26H34N6O2/c1-6-22(25(34)27-26(3,
4)5)31(17-16-20-10-8-7-9-11-20)23(33)18-32-29-24(28-30-32)21-14-12-19(2)
13-15-21/h7-15,22H,6,16-18H2,1-5H3,(H,27,34)/f/h27H

 
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