Molecule ID: 16124714

IUPAC Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[3-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Description: The molecule is an oligopeptide composed of the tripeptide unit L-alpha-glutamyl-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)c1cccc(CN=C(O)[C@H](Cc2c[nH]c3ccccc23)NCCN=C(O)[C@H](C)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](N)CCC(=O)O)c1)C(O)=N[C@H](C(O)=N[C@H](C(=O)O)C(C)C)[C@@H](C)O

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

InChI: InChI=1S/C50H74N10O12/c1-26(2)20-38(58-45(66)35(51)16-17-40(62)63)47(68)56-29(7)43(64)53-19-18-52-37(23-33-25-54-36-15-10-9-14-34(33)36)46(67)55-24-31-12-11-13-32(22-31)44(65)57-39(21-27(3)4)48(69)60-42(30(8)61)49(70)59-41(28(5)6)50(71)72/h9-15,22,25-30,35,37-39,41-42,52,54,61H,16-21,23-24,51H2,1-8H3,(H,53,64)(H,55,67)(H,56,68)(H,57,65)(H,58,66)(H,59,70)(H,60,69)(H,62,63)(H,71,72)/t29-,30+,35-,37-,38-,39-,41-,42-/m0/s1

Molecular Properties:
- Polar Surface Area: 352.0 Ų
- LogP: -2.3