Molecule ID: 126843445

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoic acid

Description: The molecule is an oligopeptide composed of L-proline, L-arginine, L-tyrosine, L-valine, L-lysine, L-glutamine, L-asparagine, L-threonine, L-leucine, L-lysine, L-leucine, L-alanine and L-threonine joined in sequence by peptide linkages.

SMILES: CC(C)C[C@H](N=C(O)[C@@H](N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CCCCN)N=C(O)[C@@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]1CCCN1)C(C)C)C(C)O)C(O)=N[C@@H](C)C(O)=N[C@H](C(=O)O)C(C)O

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

InChI: InChI=1S/C57H95N17O17/c1-27(2)24-38(51(85)65-29(5)46(80)74-45(31(7)76)56(90)91)71-55(89)44(30(6)75)73-53(87)40(26-42(60)79)70-50(84)37(19-20-41(59)78)67-48(82)35(12-8-9-21-58)68-54(88)43(28(3)4)72-52(86)39(25-32-15-17-33(77)18-16-32)69-49(83)36(14-11-23-64-57(61)62)66-47(81)34-13-10-22-63-34/h15-18,27-31,34-40,43-45,63,75-77H,8-14,19-26,58H2,1-7H3,(H2,59,78)(H2,60,79)(H,65,85)(H,66,81)(H,67,82)(H,68,88)(H,69,83)(H,70,84)(H,71,89)(H,72,86)(H,73,87)(H,74,80)(H,90,91)(H4,61,62,64)/t29-,30?,31?,34-,35-,36-,37-,38-,39-,40-,43-,44-,45-/m0/s1

Molecular Properties:
- Polar Surface Area: 578.0 Ų
- LogP: -6.7