Molecule ID: 53239746

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-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, 3-(1,3-thiazol-4-yl)alanyl, 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](Cc1cscn1)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][Branch2][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][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/C70H107N19O28S/c1-34(80-66(111)45(83-49(93)26-73)24-37-32-118-33-79-37)60(105)75-27-52(96)84-44(23-36-9-4-3-5-10-36)67(112)86-40(14-13-38(25-72)116-70-59(104)58(103)57(102)47(31-90)117-70)62(107)77-29-50(94)81-42(16-19-54(98)99)64(109)85-41(15-18-48(74)92)63(108)78-30-53(97)89-22-8-12-46(89)68(113)87-39(11-6-7-21-71)61(106)76-28-51(95)82-43(17-20-55(100)101)65(110)88-56(35(2)91)69(114)115/h3-5,9-10,32-35,38-47,56-59,70,90-91,102-104H,6-8,11-31,71-73H2,1-2H3,(H2,74,92)(H,75,105)(H,76,106)(H,77,107)(H,78,108)(H,80,111)(H,81,94)(H,82,95)(H,83,93)(H,84,96)(H,85,109)(H,86,112)(H,87,113)(H,88,110)(H,98,99)(H,100,101)(H,114,115)/t34-,35+,38+,39-,40-,41-,42-,43-,44-,45-,46-,47+,56-,57-,58-,59+,70+/m0/s1

Molecular Properties:
- Polar Surface Area: 792.0 Ų
- LogP: -16.4