Molecule ID: 16197967

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid

Description: The molecule is an oligopeptide composed of L-glutamine, L-tyrosine, L-isoleucine, L-lysine, L-alanine, L-asparagine, L-serine, L-lysine, L-phenylalanine, L-isoleucine, glycine, L-isoleucine, L-threonine, L-glutamic acid and L-leucine joined in sequence by peptide linkages.

SMILES: CCC(C)[C@H](N=C(O)CN=C(O)[C@@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CO)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](C)N=C(O)[C@H](CCCCN)N=C(O)[C@@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H](N)CCC(=N)O)C(C)CC)C(C)CC)C(O)=N[C@H](C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CC(C)C)C(=O)O)C(C)O

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

InChI: InChI=1S/C80H129N19O23/c1-11-42(6)63(76(117)86-39-61(105)96-64(43(7)12-2)78(119)99-66(46(10)101)79(120)90-53(30-32-62(106)107)71(112)94-57(80(121)122)35-41(4)5)97-74(115)55(36-47-21-15-14-16-22-47)93-70(111)52(24-18-20-34-82)88-75(116)58(40-100)95-72(113)56(38-60(85)104)91-67(108)45(9)87-69(110)51(23-17-19-33-81)89-77(118)65(44(8)13-3)98-73(114)54(37-48-25-27-49(102)28-26-48)92-68(109)50(83)29-31-59(84)103/h14-16,21-22,25-28,41-46,50-58,63-66,100-102H,11-13,17-20,23-24,29-40,81-83H2,1-10H3,(H2,84,103)(H2,85,104)(H,86,117)(H,87,110)(H,88,116)(H,89,118)(H,90,120)(H,91,108)(H,92,109)(H,93,111)(H,94,112)(H,95,113)(H,96,105)(H,97,115)(H,98,114)(H,99,119)(H,106,107)(H,121,122)/t42?,43?,44?,45-,46?,50-,51-,52-,53-,54-,55-,56-,57-,58-,63-,64-,65-,66-/m0/s1

Molecular Properties:
- Polar Surface Area: 707.0 Ų
- LogP: -6.5