Mono-Trp Gly4 target | SBID = 1322 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 5
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 8.0
Number of H-Bond Acceptors: 12.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C21H27N7O6
M / g/mol: 473.48238
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, amino acid, typical guest
  • Name: Mono-Trp Gly4 target
  • Preferred Abbreviation: Mono-Trp Gly4 target
  • IUPAC Name:
  • CAS:
  • CID: -464
  • InChiKey: VBSAWSXLSDGKJX-UHFFFAOYSA-N
  • InChi: InChI=1S/C21H27N7O6/c1-12(29)23-9-18(31)26-11-20(33)28-16(21(34)27-10-19(32)25-8-17(22)30)6-13-7-24-15-5-3-2-4-14(13)15/h2-5,7,16,24H,6,8-11H2,1H3,(H2,22,30)(H,23,29)(H,25,32)(H,26,31)(H,27,34)(H,28,33)
  • CanoSmiles: O=C(N[C@H](C(=O)NCC(=O)NCC(=O)N)Cc1c[nH]c2c1cccc2)CNC(=O)CNC(=O)C
  • IsoSmiles: CC(NCC(NCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(NCC(NCC(N)=O)=O)=O)=O)=O)=O