Molecule ID: 53239761

IUPAC Name: (4S)-4-[[2-[[(2S,5R)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]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, glutaminyl, 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.

SMILES: C[C@H](N=C(O)[C@H](CCC(=N)O)N=C(O)CN)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@H1][Branch2][Ring1][#Branch1][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C][N][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/C69H109N19O29/c1-33(79-63(109)40(16-20-47(74)92)80-48(93)27-72)59(105)75-28-51(96)83-43(25-35-9-4-3-5-10-35)66(112)85-38(14-13-36(26-71)116-69-58(104)57(103)56(102)45(32-89)117-69)61(107)77-30-49(94)81-41(17-21-53(98)99)64(110)84-39(15-19-46(73)91)62(108)78-31-52(97)88-24-8-12-44(88)67(113)86-37(11-6-7-23-70)60(106)76-29-50(95)82-42(18-22-54(100)101)65(111)87-55(34(2)90)68(114)115/h3-5,9-10,33-34,36-45,55-58,69,89-90,102-104H,6-8,11-32,70-72H2,1-2H3,(H2,73,91)(H2,74,92)(H,75,105)(H,76,106)(H,77,107)(H,78,108)(H,79,109)(H,80,93)(H,81,94)(H,82,95)(H,83,96)(H,84,110)(H,85,112)(H,86,113)(H,87,111)(H,98,99)(H,100,101)(H,114,115)/t33-,34+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45+,55-,56-,57-,58+,69+/m0/s1

Molecular Properties:
- Polar Surface Area: 794.0 Ų
- LogP: -18.2