Molecule ID: 53239739

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

SMILES: CC(C)CC[C@H](N=C(O)CN)C(O)=N[C@@H](C)C(O)=NCC(O)=N[C@@H](Cc1cscn1)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][Branch1][C][C][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][S][C][=N][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/C68H111N19O28S/c1-32(2)10-12-40(79-47(91)24-71)62(107)78-33(3)58(103)73-25-50(94)82-43(22-35-30-116-31-77-35)65(110)84-38(13-11-36(23-70)114-68-57(102)56(101)55(100)45(29-88)115-68)60(105)75-27-48(92)80-41(15-18-52(96)97)63(108)83-39(14-17-46(72)90)61(106)76-28-51(95)87-21-7-9-44(87)66(111)85-37(8-5-6-20-69)59(104)74-26-49(93)81-42(16-19-53(98)99)64(109)86-54(34(4)89)67(112)113/h30-34,36-45,54-57,68,88-89,100-102H,5-29,69-71H2,1-4H3,(H2,72,90)(H,73,103)(H,74,104)(H,75,105)(H,76,106)(H,78,107)(H,79,91)(H,80,92)(H,81,93)(H,82,94)(H,83,108)(H,84,110)(H,85,111)(H,86,109)(H,96,97)(H,98,99)(H,112,113)/t33-,34+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45+,54-,55-,56-,57+,68+/m0/s1

Molecular Properties:
- Polar Surface Area: 792.0 Ų
- LogP: -16.3