Molecule ID: 72715806

IUPAC Name: (3S)-2-[(2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Description: The molecule is a synthetic pentapeptide comprising N-acetyl-L-valine (Ac-Val), N-cyclohexylglycine (Chg), L-arginine (Arg), (2S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (Tic)and L-phenylalaninamide (Phe-NH2) residues coupled in sequence.

SMILES: CC(O)=N[C@H](C(=O)N(CC(O)=N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=N)O)C1CCCCC1)C(C)C

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

InChI: InChI=1S/C40H57N9O6/c1-25(2)35(45-26(3)50)39(55)48(30-17-8-5-9-18-30)24-34(51)46-31(19-12-20-44-40(42)43)38(54)49-23-29-16-11-10-15-28(29)22-33(49)37(53)47-32(36(41)52)21-27-13-6-4-7-14-27/h4,6-7,10-11,13-16,25,30-33,35H,5,8-9,12,17-24H2,1-3H3,(H2,41,52)(H,45,50)(H,46,51)(H,47,53)(H4,42,43,44)/t31-,32-,33-,35-/m0/s1

Molecular Properties:
- Polar Surface Area: 235.0 Ų
- LogP: 2.2