Molecule ID: 70788983

IUPAC Name: 2-[[(3S,6S,9S,12R,15S,18S,20R)-9-(4-azaniumylbutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl]oxycarbonylamino]ethylazanium

Description: The molecule is a cyclic peptide cation obtained by protonation of the two side-chain primary amino groups of pasireotide. It is a conjugate acid of a pasireotide.

SMILES: [NH3+]CCCC[C@@H]1N=C(O)[C@@H](Cc2c[nH]c3ccccc23)N=C(O)[C@H](c2ccccc2)N=C(O)[C@@H]2C[C@@H](OC(O)=NCC[NH3+])CN2C(=O)[C@H](Cc2ccccc2)N=C(O)[C@H](Cc2ccc(OCc3ccccc3)cc2)N=C1O

SELFIES: [NH3+1][C][C][C][C][C@@H1][N][=C][Branch1][C][O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][C][C@@H1][Branch1][#Branch2][O][C][Branch1][C][O][=N][C][C][NH3+1][C][N][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][=C][Ring2][=Branch1][#Branch1][O]

InChI: InChI=1S/C58H66N10O9/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72)/p+2/t43-,46+,47+,48-,49+,50+,51+/m1/s1

Molecular Properties:
- Polar Surface Area: 284.0 Ų
- LogP: 4.7