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Benzamide, 4-chloro-N-[3-(1-methyl-4-piperidinyl)-1H-indol-5-yl]-,(E)-2-butenedioate (1:1) structure
Benzamide, 4-chloro-N-[3-(1-methyl-4-piperidinyl)-1H-indol-5-yl]-,(E)-2-butenedioate (1:1) structure

Benzamide, 4-chloro-N-[3-(1-methyl-4-piperidinyl)-1H-indol-5-yl]-,(E)-2-butenedioate (1:1)

Iupac Name:benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
CAS No.:137864-22-3
Molecular Weight:482.624
1. Names and Identifiers
1.1 Name
Benzamide, 4-chloro-N-[3-(1-methyl-4-piperidinyl)-1H-indol-5-yl]-,(E)-2-butenedioate (1:1)
1.2 CAS No.
137864-22-3
1.3 CID
46912012
1.4 Molecular Formula
C22H25N3O·C2H2O4 (isomer)
1.5 Inchi
InChI=1S/C31H34N2O3/c1-4-5-15-29(34)33(30(23(2)3)31(35)36-22-25-11-7-6-8-12-25)21-24-16-18-26(19-17-24)28-14-10-9-13-27(28)20-32/h6-14,16-19,23,30H,4-5,15,21-22H2,1-3H3/t30-/m0/s1
1.6 InChkey
AYZFVKWRZGNQNU-PMERELPUSA-N
1.7 Canonical Smiles
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C#N)C(C(C)C)C(=O)OCC3=CC=CC=C3
1.8 Isomers Smiles
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C#N)[C@@H](C(C)C)C(=O)OCC3=CC=CC=C3
2. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

3. Computational chemical data
  • Molecular Weight:482.624g/mol
  • Molecular Formula:C22H25N3O·C2H2O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:6.7
  • Exact Mass:482.25694295
  • Monoisotopic Mass:482.25694295
  • Complexity:727
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:70.4
  • Heavy Atom Count:36
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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N-Valeryl-N-[(2' cyano biphenyl -4yl) methyl]-(L)-valine benzyl ester
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  • Time: 2019/02/25
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