Molecule ID: 7009551

IUPAC Name: (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate

Description: The molecule is a peptide cation obtained by deprotonation of the carboxy terminus and protonation of the side-chain guanidino group and the amino terminus of Phe-Arg; major species at pH 7.3. It is a conjugate acid of a Phe-Arg.

SMILES: N=C(N)NCCC[C@H](N=C(O)[C@@H]([NH3+])Cc1ccccc1)C(=O)O

SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch2][Ring1][Ring1][N][=C][Branch1][C][O][C@@H1][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C15H23N5O3/c16-11(9-10-5-2-1-3-6-10)13(21)20-12(14(22)23)7-4-8-19-15(17)18/h1-3,5-6,11-12H,4,7-9,16H2,(H,20,21)(H,22,23)(H4,17,18,19)/p+1/t11-,12-/m0/s1

Molecular Properties:
- Polar Surface Area: 163.0 Ų
- LogP: -3.0