Ac-RKme3ST-NH2 | SBID = 1021 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 3
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 1.0
Number of H-Bond Donors: 11.0
Number of H-Bond Acceptors: 13.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C24H48N9O7+
M / g/mol: 574.69402
Complexity:
Number of Conformers:

Identifiers

  • Tags: peptide, cation, typical guest, charged
  • Name: Ac-RKme3ST-NH2
  • Preferred Abbreviation: RKme3ST
  • IUPAC Name:
  • CAS:
  • CID: -325
  • InChiKey: COUDVHWTDBSIHY-UHFFFAOYSA-O
  • InChi: InChI=1S/C24H47N9O7/c1-14(35)19(20(25)37)32-23(40)18(13-34)31-22(39)17(9-6-7-12-33(3,4)5)30-21(38)16(29-15(2)36)10-8-11-28-24(26)27/h14,16-19,34-35H,6-13H2,1-5H3,(H9-,25,26,27,28,29,30,31,32,36,37,38,39,40)/p+1
  • CanoSmiles: OCC(C(=O)NC(C(=O)N)[C@H](O)C)NC(=O)C(NC(=O)C(NC(=O)C)CCCNC(=N)N)CCCC[N+](C)(C)C
  • IsoSmiles: O=C(NC(CCCC[N+](C)(C)C)C(NC(CO)C(NC([C@@H](C)O)C(N)=O)=O)=O)C(CCCNC(N)=N)NC(C)=O