Molecule ID: 132274132

IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2E)-2-[2-[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-4-[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3-hydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxyethoxyimino]acetyl]amino]propanoyl]amino]butanediamide

Description: The molecule is a glycopeptide consisting of the Ara6 epitope attached to an Ala-Asn-Ser-Ser-Phe-Ala-Pro-NH2 heptapeptide via a [(2-hydroxyethoxy)imino]acetyl linker. It contains a beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-alpha-D-Araf-yl group.

SMILES: 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](CC(=N)O)N=C(O)[C@H](C)N=C(O)/C=N/OCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O)C(=O)N1CCC[C@H]1C(=N)O

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

InChI: InChI=1S/C64H98N10O37/c1-24(53(93)70-28(14-38(65)81)55(95)72-30(17-76)57(97)73-29(16-75)56(96)71-27(13-26-7-4-3-5-8-26)54(94)69-25(2)58(98)74-10-6-9-31(74)52(66)92)68-39(82)15-67-102-12-11-99-59-45(88)42(85)36(107-59)22-100-60-48(91)49(109-64-51(44(87)35(21-80)106-64)111-62-47(90)41(84)33(19-78)104-62)37(108-60)23-101-63-50(43(86)34(20-79)105-63)110-61-46(89)40(83)32(18-77)103-61/h3-5,7-8,15,24-25,27-37,40-51,59-64,75-80,83-91H,6,9-14,16-23H2,1-2H3,(H2,65,81)(H2,66,92)(H,68,82)(H,69,94)(H,70,93)(H,71,96)(H,72,95)(H,73,97)/b67-15+/t24-,25-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+,37+,40+,41+,42+,43+,44+,45-,46-,47-,48-,49+,50-,51-,59-,60-,61-,62-,63-,64+/m0/s1

Molecular Properties:
- Polar Surface Area: 717.0 Ų
- LogP: -11.5