Tri-Trp Gly4 target | SBID = 1327 | Compound | Custom Molecule

Struc Structure

Download Image Download CDX

Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 28.0
Number of H-Bond Acceptors: 48.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C75H91N23O28
M / g/mol: 1762.66234
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, amino acid, typical guest
  • Name: Tri-Trp Gly4 target
  • Preferred Abbreviation: Tri-Trp Gly4 target
  • IUPAC Name:
  • CAS:
  • CID: -469
  • InChiKey: BCPPTNPZYKLARO-UHFFFAOYSA-N
  • InChi: InChI=1S/C75H91N23O28/c1-36(99)92-51(19-67(116)117)74(125)98-50(18-66(114)115)73(124)91-31-60(107)86-34-63(110)95-48(15-38-22-78-44-12-6-3-9-41(38)44)71(122)89-29-58(105)83-25-54(101)80-26-55(102)84-32-61(108)93-47(14-37-21-77-43-11-5-2-8-40(37)43)70(121)88-28-57(104)82-24-53(100)81-27-56(103)85-33-62(109)94-49(16-39-23-79-45-13-7-4-10-42(39)45)72(123)90-30-59(106)87-35-64(111)96-52(20-68(118)119)75(126)97-46(69(76)120)17-65(112)113/h2-13,21-23,46-52,77-79H,14-20,24-35H2,1H3,(H2,76,120)(H,80,101)(H,81,100)(H,82,104)(H,83,105)(H,84,102)(H,85,103)(H,86,107)(H,87,106)(H,88,121)(H,89,122)(H,90,123)(H,91,124)(H,92,99)(H,93,108)(H,94,109)(H,95,110)(H,96,111)(H,97,126)(H,98,125)(H,112,113)(H,114,115)(H,116,117)(H,118,119)
  • CanoSmiles: O=C(CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(=O)O)CC(=O)O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(=O)O)CC(=O)O)Cc1c[nH]c2c1cccc2
  • IsoSmiles: CC(N[C@@H](CC(O)=O)C(N[C@@H](CC(O)=O)C(NCC(NCC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(NCC(NCC(NCC(NCC(N[C@@H](CC3=CNC4=C3C=CC=C4)C(NCC(NCC(NCC(NCC(N[C@@H](CC5=CNC6=C5C=CC=C6)C(NCC(NCC(N[C@@H](CC(O)=O)C(N[C@@H](CC(O)=O)C(N)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O