Molecule ID: 131708303

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

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

SMILES: CCC(C)[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@H](CO)N=C(O)[C@H](CO)N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)CN=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](C)N)C(O)=N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1ccccc1)C(=O)O

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

InChI: InChI=1S/C79H98N16O17/c1-4-45(2)67(77(110)91-60(38-51-28-32-54(99)33-29-51)71(104)90-62(40-52-41-84-56-24-15-14-23-55(52)56)73(106)88-59(35-47-17-8-5-9-18-47)72(105)92-63(78(111)112)39-49-21-12-7-13-22-49)95-74(107)61(36-48-19-10-6-11-20-48)89-75(108)64(43-96)94-76(109)65(44-97)93-70(103)58(37-50-26-30-53(98)31-27-50)86-66(100)42-85-69(102)57(87-68(101)46(3)80)25-16-34-83-79(81)82/h5-15,17-24,26-33,41,45-46,57-65,67,84,96-99H,4,16,25,34-40,42-44,80H2,1-3H3,(H,85,102)(H,86,100)(H,87,101)(H,88,106)(H,89,108)(H,90,104)(H,91,110)(H,92,105)(H,93,103)(H,94,109)(H,95,107)(H,111,112)(H4,81,82,83)/t45?,46-,57-,58-,59-,60-,61-,62-,63-,64-,65-,67-/m0/s1

Molecular Properties:
- Polar Surface Area: 542.0 Ų
- LogP: 1.2