Molecule ID: 16124915

IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[3-[[[2-[2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]ethyl-[2-(1H-indol-3-yl)acetyl]amino]acetyl]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 attached via an amide bond to the amino terminus of the pseudopeptide fragment 3-({[N-(2-aminoethyl)-N-(indol-3-ylacetyl)glycyl]amino}methyl)benzoyl, which is in turn attached via an amide bond to the amino terminus of the tripeptide unit 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(CC(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)C(=O)Cc1c[nH]c2ccccc12

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][Branch2][=Branch1][C][C][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][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]

InChI: InChI=1S/C49H72N10O11/c1-27(2)20-37(55-39(61)16-17-50)46(66)54-30(7)44(64)51-18-19-59(41(63)23-34-25-52-36-15-10-9-14-35(34)36)26-40(62)53-24-32-12-11-13-33(22-32)45(65)56-38(21-28(3)4)47(67)58-43(31(8)60)48(68)57-42(29(5)6)49(69)70/h9-15,22,25,27-31,37-38,42-43,52,60H,16-21,23-24,26,50H2,1-8H3,(H,51,64)(H,53,62)(H,54,66)(H,55,61)(H,56,65)(H,57,68)(H,58,67)(H,69,70)/t30-,31+,37-,38-,42-,43-/m0/s1

Molecular Properties:
- Polar Surface Area: 323.0 Ų
- LogP: -0.4