Mono-Trp Gly6 target | SBID = 1323 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 4
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 10.0
Number of H-Bond Acceptors: 16.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C25H33N9O8
M / g/mol: 587.58502
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, amino acid, typical guest
  • Name: Mono-Trp Gly6 target
  • Preferred Abbreviation: Mono-Trp Gly6 target
  • IUPAC Name:
  • CAS:
  • CID: -465
  • InChiKey: ZAFHJWMYLXQRDD-UHFFFAOYSA-N
  • InChi: InChI=1S/C25H33N9O8/c1-14(35)27-9-20(37)30-11-22(39)32-13-24(41)34-18(6-15-7-28-17-5-3-2-4-16(15)17)25(42)33-12-23(40)31-10-21(38)29-8-19(26)36/h2-5,7,18,28H,6,8-13H2,1H3,(H2,26,36)(H,27,35)(H,29,38)(H,30,37)(H,31,40)(H,32,39)(H,33,42)(H,34,41)
  • CanoSmiles: O=C(N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N)Cc1c[nH]c2c1cccc2)CNC(=O)CNC(=O)CNC(=O)C
  • IsoSmiles: CC(NCC(NCC(NCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(NCC(NCC(NCC(N)=O)=O)=O)=O)=O)=O)=O)=O