Molecule ID: 49782568

IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[3-[[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]ethylamino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid

Description: The molecule is an oligopeptide composed of the tripeptide unit beta-alanyl-L-leucyl-L-alanyl which is connected via an aminoethyl spacer to the amino terminus of the pseudopeptide fragment N-{3-[(L-tryptophylamino)methyl]benzoyl}-L-leucyl-L-threonyl-L-valine. It has a role as a peptidomimetic.

SMILES: CC(C)C[C@H](N=C(O)CCN)C(O)=N[C@@H](C)C(O)=NCCN[C@@H](Cc1c[nH]c2ccccc12)C(O)=NCc1cccc(C(O)=N[C@@H](CC(C)C)C(O)=N[C@H](C(O)=N[C@H](C(=O)O)C(C)C)[C@@H](C)O)c1

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

InChI: InChI=1S/C48H72N10O10/c1-26(2)20-37(55-39(60)16-17-49)45(64)54-29(7)42(61)51-19-18-50-36(23-33-25-52-35-15-10-9-14-34(33)35)44(63)53-24-31-12-11-13-32(22-31)43(62)56-38(21-27(3)4)46(65)58-41(30(8)59)47(66)57-40(28(5)6)48(67)68/h9-15,22,25-30,36-38,40-41,50,52,59H,16-21,23-24,49H2,1-8H3,(H,51,61)(H,53,63)(H,54,64)(H,55,60)(H,56,62)(H,57,66)(H,58,65)(H,67,68)/t29-,30+,36-,37-,38-,40-,41-/m0/s1

Molecular Properties:
- Polar Surface Area: 315.0 Ų
- LogP: 0.0