Molecule ID: 49852438

IUPAC Name: 2-[(1S)-1-[[(2S,3R)-1-[(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-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, Tic, Nle, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence.

SMILES: CCCC[C@H](N=C(O)[C@@H]1Cc2ccccc2CN1C(=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][C][N][=C][Branch1][C][O][C@@H1][C][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/C54H75N11O9/c1-5-6-21-40(52(72)64-27-24-39(35-17-11-8-12-18-35)46(64)49(70)59-42(31-66)50-60-43(32-74-50)51(71)62(3)4)58-48(69)44-29-37-19-13-14-20-38(37)30-65(44)53(73)45(36-22-25-63(26-23-36)54(55)56)61-47(68)41(57-33(2)67)28-34-15-9-7-10-16-34/h8,11-14,17-20,32,34,36,39-42,44-46,66H,5-7,9-10,15-16,21-31H2,1-4H3,(H3,55,56)(H,57,67)(H,58,69)(H,59,70)(H,61,68)/t39-,40+,41+,42+,44+,45+,46+/m1/s1

Molecular Properties:
- Polar Surface Area: 277.0 Ų
- LogP: 4.0