Molecule ID: 53477645

IUPAC Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(3S,6S,9S,12S,15S)-9-benzyl-6-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-3-hydroxybutanamide

Description: The molecule is a heterodetic cyclic peptide comprising a cyclopentapeptide made up from L-seryl, L-tyrosyl, L-phenylalanyl, L-isoleucyl and L-methoionyl residues and cyclised by formation of an ester bond between the carboxy group of the methionyl residue and the side-chain hydroxy group of the seryl residue. In addition, the exocyclic amino group is acylated by an L-cysteinylamino)ethoxy]ethoxy}acetyl)-L-tyrosyl-L-seryl-L-threonyl group. It has a role as a hapten.

SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H](Cc2ccc(O)cc2)N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](CO)N=C(O)[C@H](Cc2ccc(O)cc2)N=C(O)COCCOCCN=C(O)[C@@H](N)CS)[C@@H](C)O)COC(=O)[C@H](CCSC)N=C1O

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

InChI: InChI=1S/C57H80N10O17S2/c1-5-32(2)47-55(79)61-40(19-24-86-4)57(81)84-29-45(54(78)63-42(27-36-13-17-38(71)18-14-36)51(75)62-43(52(76)66-47)25-34-9-7-6-8-10-34)65-56(80)48(33(3)69)67-53(77)44(28-68)64-50(74)41(26-35-11-15-37(70)16-12-35)60-46(72)30-83-23-22-82-21-20-59-49(73)39(58)31-85/h6-18,32-33,39-45,47-48,68-71,85H,5,19-31,58H2,1-4H3,(H,59,73)(H,60,72)(H,61,79)(H,62,75)(H,63,78)(H,64,74)(H,65,80)(H,66,76)(H,67,77)/t32-,33+,39-,40-,41-,42-,43-,44-,45-,47-,48-/m0/s1

Molecular Properties:
- Polar Surface Area: 440.0 Ų
- LogP: 0.9