Molecule ID: 25242323

IUPAC Name: (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxo-3-(2,5,7-tritert-butyl-1H-indol-3-yl)propan-2-yl]pentanamide

Description: The molecule is a tripeptide that is the 2-phenylethyl amide of L-arginyl-2,5,7-tri-tert-butyl-L-tryptophyl-L-arginine It has a role as an antimicrobial agent and a peptidomimetic. It is a tripeptide and a monocarboxylic acid amide.

SMILES: CC(C)(C)c1cc(C(C)(C)C)c2[nH]c(C(C)(C)C)c(C[C@H](N=C(O)[C@@H](N)CCCNC(=N)N)C(O)=N[C@@H](CCCNC(=N)N)C(O)=NCCc3ccccc3)c2c1

SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][NH1][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch2][Branch1][Branch2][C][C@H1][Branch2][Ring1][Ring1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][N][C][=Branch1][C][=N][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][Branch1][C][O][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring2][=N][=C][Ring2][Branch1][Branch1]

InChI: InChI=1S/C43H69N11O3/c1-41(2,3)27-23-28-29(35(43(7,8)9)54-34(28)30(24-27)42(4,5)6)25-33(53-36(55)31(44)17-13-20-50-39(45)46)38(57)52-32(18-14-21-51-40(47)48)37(56)49-22-19-26-15-11-10-12-16-26/h10-12,15-16,23-24,31-33,54H,13-14,17-22,25,44H2,1-9H3,(H,49,56)(H,52,57)(H,53,55)(H4,45,46,50)(H4,47,48,51)/t31-,32-,33-/m0/s1

Molecular Properties:
- Polar Surface Area: 258.0 Ų
- LogP: 4.9