Molecule ID: 53239747

IUPAC Name: (4S)-4-[[2-[[(2S,5R)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(3-methylphenyl)propanoyl]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, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, 3-methylphenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.

SMILES: Cc1cccc(C[C@H](N=C(O)CN=C(O)[C@H](C)N=C(O)[C@H](Cc2cscn2)N=C(O)CN)C(O)=N[C@@H](CC[C@H](CN)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=N)O)C(O)=NCC(=O)N2CCC[C@H]2C(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)c1

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

InChI: InChI=1S/C71H109N19O28S/c1-34-8-6-9-37(22-34)23-45(85-53(97)27-76-61(106)35(2)81-67(112)46(84-50(94)26-74)24-38-32-119-33-80-38)68(113)87-41(13-12-39(25-73)117-71-60(105)59(104)58(103)48(31-91)118-71)63(108)78-29-51(95)82-43(15-18-55(99)100)65(110)86-42(14-17-49(75)93)64(109)79-30-54(98)90-21-7-11-47(90)69(114)88-40(10-4-5-20-72)62(107)77-28-52(96)83-44(16-19-56(101)102)66(111)89-57(36(3)92)70(115)116/h6,8-9,22,32-33,35-36,39-48,57-60,71,91-92,103-105H,4-5,7,10-21,23-31,72-74H2,1-3H3,(H2,75,93)(H,76,106)(H,77,107)(H,78,108)(H,79,109)(H,81,112)(H,82,95)(H,83,96)(H,84,94)(H,85,97)(H,86,110)(H,87,113)(H,88,114)(H,89,111)(H,99,100)(H,101,102)(H,115,116)/t35-,36+,39+,40-,41-,42-,43-,44-,45-,46-,47-,48+,57-,58-,59-,60+,71+/m0/s1

Molecular Properties:
- Polar Surface Area: 792.0 Ų
- LogP: -16.0