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1H-Tetrazole-1-butanamide,5-[(1S)-1-[(2-amino-2-methyl-1-oxopropyl)amino]-2-(phenylmethoxy)ethyl]-N-[[3-[(methylsulfonyl)amino]phenyl]methyl]- structure
1H-Tetrazole-1-butanamide,5-[(1S)-1-[(2-amino-2-methyl-1-oxopropyl)amino]-2-(phenylmethoxy)ethyl]-N-[[3-[(methylsulfonyl)amino]phenyl]methyl]- structure

1H-Tetrazole-1-butanamide,5-[(1S)-1-[(2-amino-2-methyl-1-oxopropyl)amino]-2-(phenylmethoxy)ethyl]-N-[[3-[(methylsulfonyl)amino]phenyl]methyl]-

Iupac Name:3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CAS No.:1410880-22-6
Molecular Weight:507.598
1. Names and Identifiers
1.1 Name
1H-Tetrazole-1-butanamide,5-[(1S)-1-[(2-amino-2-methyl-1-oxopropyl)amino]-2-(phenylmethoxy)ethyl]-N-[[3-[(methylsulfonyl)amino]phenyl]methyl]-
1.2 CAS No.
1410880-22-6
1.3 CID
57340686
1.4 Molecular Formula
C23H37N7O6 (isomer)
1.5 Inchi
InChI=1S/C29H29N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b10-6+
1.6 InChkey
GJFCSAPFHAXMSF-UXBLZVDNSA-N
1.7 Canonical Smiles
CC1=C(C=CC(=C1)NC(=O)C2=CC(=CC=C2)NC(=O)C=CCN(C)C)NC3=NC=CC(=N3)C4=CN=CC=C4
1.8 Isomers Smiles
CC1=C(C=CC(=C1)NC(=O)C2=CC(=CC=C2)NC(=O)/C=C/CN(C)C)NC3=NC=CC(=N3)C4=CN=CC=C4
2. Computational chemical data
  • Molecular Weight:507.598g/mol
  • Molecular Formula:C23H37N7O6
  • Compound Is Canonicalized:True
  • Exact Mass:507.238
  • Monoisotopic Mass:507.238
  • Complexity:791
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:112A^2
  • Heavy Atom Count:38
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHgAQAAAADAjBngQ/0JfIEACo AzV3dACCgCk1AqAJ2CE4ZNiIKPLA3dGEJQholALIyacciACOAACAQAACAAAAAQCAAAQAAAAAAAAA AA==
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