Molecule ID: 131708302

IUPAC Name: (3S)-3-[[(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-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic 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, L-phenylalanine, L-aspartic acid 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)=N[C@@H](CC(=O)O)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][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][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/C92H112N18O21/c1-4-52(2)78(110-87(126)70(42-56-24-13-7-14-25-56)103-88(127)74(50-111)109-89(128)75(51-112)108-81(120)66(43-58-31-35-61(113)36-32-58)99-76(115)49-98-80(119)65(100-79(118)53(3)93)30-19-39-96-92(94)95)90(129)106-69(44-59-33-37-62(114)38-34-59)84(123)104-71(46-60-48-97-64-29-18-17-28-63(60)64)85(124)102-67(40-54-20-9-5-10-21-54)82(121)101-68(41-55-22-11-6-12-23-55)83(122)105-72(47-77(116)117)86(125)107-73(91(130)131)45-57-26-15-8-16-27-57/h5-18,20-29,31-38,48,52-53,65-75,78,97,111-114H,4,19,30,39-47,49-51,93H2,1-3H3,(H,98,119)(H,99,115)(H,100,118)(H,101,121)(H,102,124)(H,103,127)(H,104,123)(H,105,122)(H,106,129)(H,107,125)(H,108,120)(H,109,128)(H,110,126)(H,116,117)(H,130,131)(H4,94,95,96)/t52?,53-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,78-/m0/s1

Molecular Properties:
- Polar Surface Area: 638.0 Ų
- LogP: 1.4