Di-Trp Gly6 target | SBID = 1326 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 18.0
Number of H-Bond Acceptors: 30.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C48H61N17O15
M / g/mol: 1116.10284
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, amino acid, typical guest
  • Name: Di-Trp Gly6 target
  • Preferred Abbreviation: Di-Trp Gly6 target
  • IUPAC Name:
  • CAS:
  • CID: -468
  • InChiKey: PJHNNBQTDVFZCJ-UHFFFAOYSA-N
  • InChi: InChI=1S/C48H61N17O15/c1-26(66)50-15-36(68)54-20-41(73)60-24-45(77)64-34(11-28-13-52-32-9-5-3-7-30(28)32)48(80)63-23-44(76)59-19-40(72)56-17-38(70)55-18-39(71)57-21-42(74)61-25-46(78)65-33(10-27-12-51-31-8-4-2-6-29(27)31)47(79)62-22-43(75)58-16-37(69)53-14-35(49)67/h2-9,12-13,33-34,51-52H,10-11,14-25H2,1H3,(H2,49,67)(H,50,66)(H,53,69)(H,54,68)(H,55,70)(H,56,72)(H,57,71)(H,58,75)(H,59,76)(H,60,73)(H,61,74)(H,62,79)(H,63,80)(H,64,77)(H,65,78)
  • CanoSmiles: O=C(NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N)Cc1c[nH]c2c1cccc2)CNC(=O)CNC(=O)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)CNC(=O)CNC(=O)C
  • IsoSmiles: CC(NCC(NCC(NCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(NCC(NCC(NCC(NCC(NCC(NCC(N[C@@H](CC3=CNC4=C3C=CC=C4)C(NCC(NCC(NCC(N)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O