Molecule ID: 134160282

IUPAC Name: [(4R)-4-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-boronobutyl]-(diaminomethylidene)azanium

Description: The molecule is a guanidinium ion resulting from the protonation of the guanidino group of Ac-(D)Phe-Pro-boroArg-OH. The major species at pH 7.3. It is a conjugate acid of an Ac-(D)Phe-Pro-boroArg-OH.

SMILES: CC(O)=N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCNC(N)=[NH2+])B(O)O

SELFIES: [C][C][Branch1][C][O][=N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][B][Branch1][C][O][O]

InChI: InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/p+1/t16-,17+,18+/m1/s1

Molecular Properties:
- Polar Surface Area: 185.0 Ų
- LogP: nan