Molecule ID: 49852417

IUPAC Name: 2-[(1S)-1-[[(2S,3R)-1-[(2S)-2-[[(1S)-2-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-1,3-dihydroisoindole-1-carbonyl]amino]hexanoyl]-3-phenylpyrrolidine-2-carbonyl]amino]-2-hydroxyethyl]-N,N-dimethyl-1,3-oxazole-4-carboxamide

Description: The molecule is a synthetic six-membered oligopeptide composed of the non-natural Ac-Cha, Gpg, Disc, Nle, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence.

SMILES: CCCC[C@H](N=C(O)[C@@H]1c2ccccc2CN1C(=O)[C@@H](N=C(O)[C@H](CC1CCCCC1)N=C(C)O)C1CCN(C(=N)N)CC1)C(=O)N1CC[C@H](c2ccccc2)[C@H]1C(O)=N[C@@H](CO)c1nc(C(=O)N(C)C)co1

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

InChI: InChI=1S/C53H73N11O9/c1-5-6-21-39(51(71)63-27-24-38(34-17-11-8-12-18-34)44(63)47(68)58-41(30-65)49-59-42(31-73-49)50(70)61(3)4)57-48(69)45-37-20-14-13-19-36(37)29-64(45)52(72)43(35-22-25-62(26-23-35)53(54)55)60-46(67)40(56-32(2)66)28-33-15-9-7-10-16-33/h8,11-14,17-20,31,33,35,38-41,43-45,65H,5-7,9-10,15-16,21-30H2,1-4H3,(H3,54,55)(H,56,66)(H,57,69)(H,58,68)(H,60,67)/t38-,39+,40+,41+,43+,44+,45+/m1/s1

Molecular Properties:
- Polar Surface Area: 277.0 Ų
- LogP: 3.7