Molecule ID: 131708301

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Description: The molecule is an oligopeptide composed of glycine, L-tyrosine, L-serine, L-isoleucine, L-threonine, L-serine, L-histidine and L-tyrosine joined in sequence by peptide linkages.

SMILES: CCC(C)[C@H](N=C(O)[C@H](CO)N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)CN)C(O)=N[C@H](C(O)=N[C@@H](CO)C(O)=N[C@@H](Cc1cnc[nH]1)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)O

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

InChI: InChI=1S/C42H58N10O14/c1-4-21(2)34(51-39(62)32(19-54)49-36(59)28(46-33(58)16-43)13-23-5-9-26(56)10-6-23)40(63)52-35(22(3)55)41(64)50-31(18-53)38(61)47-29(15-25-17-44-20-45-25)37(60)48-30(42(65)66)14-24-7-11-27(57)12-8-24/h5-12,17,20-22,28-32,34-35,53-57H,4,13-16,18-19,43H2,1-3H3,(H,44,45)(H,46,58)(H,47,61)(H,48,60)(H,49,59)(H,50,64)(H,51,62)(H,52,63)(H,65,66)/t21?,22?,28-,29-,30-,31-,32-,34-,35-/m0/s1

Molecular Properties:
- Polar Surface Area: 397.0 Ų
- LogP: -4.3