Molecule ID: 23657864

IUPAC Name: (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2S)-1-[6-[[(2S)-2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide

Description: The molecule is a polyamide consisting of hexane-1,6-diamine having a 1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalanyl moiety attached to both nitrogens. It derives from a methyl 1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninate.

SMILES: CN[C@@H](C)C(O)=N[C@H](C(=O)N1CCC[C@H]1C(O)=N[C@H](C(O)=NCCCCCCN=C(O)[C@@H](N=C(O)[C@@H]1CCCN1C(=O)[C@@H](N=C(O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1

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

InChI: InChI=1S/C70H96N10O8/c1-47(71-3)63(81)75-59(53-37-21-11-22-38-53)69(87)79-45-27-41-55(79)65(83)77-61(57(49-29-13-7-14-30-49)50-31-15-8-16-32-50)67(85)73-43-25-5-6-26-44-74-68(86)62(58(51-33-17-9-18-34-51)52-35-19-10-20-36-52)78-66(84)56-42-28-46-80(56)70(88)60(54-39-23-12-24-40-54)76-64(82)48(2)72-4/h7-10,13-20,29-36,47-48,53-62,71-72H,5-6,11-12,21-28,37-46H2,1-4H3,(H,73,85)(H,74,86)(H,75,81)(H,76,82)(H,77,83)(H,78,84)/t47-,48-,55-,56-,59-,60-,61-,62-/m0/s1

Molecular Properties:
- Polar Surface Area: 239.0 Ų
- LogP: 9.5