Molecule ID: 23657554

IUPAC Name: (4S)-4-[[2-[[(2S,5R)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid

Description: The molecule is a fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It has a role as an epitope.

SMILES: CC[C@H](C)[C@H](N=C(O)CN)C(O)=N[C@@H](C)C(O)=NCC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=N)O)C(O)=NCC(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCCN)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(=O)O)[C@@H](C)O

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

InChI: InChI=1S/C70H112N18O28/c1-5-34(2)55(86-48(92)28-73)68(112)79-35(3)60(104)75-29-51(95)82-44(26-37-12-7-6-8-13-37)66(110)84-40(17-16-38(27-72)115-70-59(103)58(102)57(101)46(33-89)116-70)62(106)77-31-49(93)80-42(19-22-53(97)98)64(108)83-41(18-21-47(74)91)63(107)78-32-52(96)88-25-11-15-45(88)67(111)85-39(14-9-10-24-71)61(105)76-30-50(94)81-43(20-23-54(99)100)65(109)87-56(36(4)90)69(113)114/h6-8,12-13,34-36,38-46,55-59,70,89-90,101-103H,5,9-11,14-33,71-73H2,1-4H3,(H2,74,91)(H,75,104)(H,76,105)(H,77,106)(H,78,107)(H,79,112)(H,80,93)(H,81,94)(H,82,95)(H,83,108)(H,84,110)(H,85,111)(H,86,92)(H,87,109)(H,97,98)(H,99,100)(H,113,114)/t34-,35-,36+,38+,39-,40-,41-,42-,43-,44-,45-,46+,55-,56-,57-,58-,59+,70+/m0/s1

Molecular Properties:
- Polar Surface Area: 751.0 Ų
- LogP: -15.7