Ac-AARKme3SAPY-NH2 | SBID = 1179 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 10
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 1.0
Number of H-Bond Donors: 14.0
Number of H-Bond Acceptors: 20.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C43H72N13O11+
M / g/mol: 947.112280000001
Complexity:
Number of Conformers:

Identifiers

  • Tags: cation, typical guest, amino acid, charged
  • Name: Ac-AARKme3SAPY-NH2
  • Preferred Abbreviation: AARKme3SAPY
  • IUPAC Name:
  • CAS:
  • CID: -377
  • InChiKey: HXUCKOMMWUWSCA-UHFFFAOYSA-O
  • InChi: InChI=1S/C43H71N13O11/c1-24(48-27(4)58)36(61)49-25(2)37(62)51-31(13-10-19-47-43(45)46)38(63)52-30(12-8-9-21-56(5,6)7)39(64)54-33(23-57)40(65)50-26(3)42(67)55-20-11-14-34(55)41(66)53-32(35(44)60)22-28-15-17-29(59)18-16-28/h15-18,24-26,30-34,57H,8-14,19-23H2,1-7H3,(H13-,44,45,46,47,48,49,50,51,52,53,54,58,59,60,61,62,63,64,65,66)/p+1
  • CanoSmiles: OCC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)Cc1ccc(cc1)O)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)C)C)CCCNC(=N)N)CCCC[N+](C)(C)C
  • IsoSmiles: CC(C(NC(C)C(NC(CCCNC(N)=N)C(NC(CCCC[N+](C)(C)C)C(NC(CO)C(NC(C)C(N(CCC1)C1C(NC(CC2=CC=C(O)C=C2)C(N)=O)=O)=O)=O)=O)=O)=O)=O)NC(C)=O