Molecule ID: 49782358

IUPAC Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[2-[[2-[[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]-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]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 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)c1cccc(CN=C(O)CN(CCN=C(O)[C@H](C)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](N)CCC(=O)O)C(=O)Cc2c[nH]c3ccccc23)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][Branch2][N][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][=Branch1][#Branch1][C][N][=C][Branch1][C][O][C][N][Branch2][Ring2][#Branch2][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][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring2][P][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/C51H74N10O13/c1-27(2)20-38(58-47(69)36(52)16-17-42(65)66)48(70)56-30(7)45(67)53-18-19-61(41(64)23-34-25-54-37-15-10-9-14-35(34)37)26-40(63)55-24-32-12-11-13-33(22-32)46(68)57-39(21-28(3)4)49(71)60-44(31(8)62)50(72)59-43(29(5)6)51(73)74/h9-15,22,25,27-31,36,38-39,43-44,54,62H,16-21,23-24,26,52H2,1-8H3,(H,53,67)(H,55,63)(H,56,70)(H,57,68)(H,58,69)(H,59,72)(H,60,71)(H,65,66)(H,73,74)/t30-,31+,36-,38-,39-,43-,44-/m0/s1

Molecular Properties:
- Polar Surface Area: 361.0 Ų
- LogP: -0.5