Molecule ID: 53239743

IUPAC Name: (4S)-4-[[2-[[(2S,5R)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-2-cyclohexylacetyl]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, cyclohexylglycyl, 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](N=C(O)CN)C2CCCCC2)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][N][=C][Branch1][C][O][C][N][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][=C][Ring2][=Branch2][=Branch1]

InChI: InChI=1S/C73H116N18O28/c1-36-11-9-12-39(27-36)28-47(85-54(98)31-78-63(107)37(2)82-71(115)59(89-51(95)30-76)40-13-5-4-6-14-40)69(113)87-43(18-17-41(29-75)118-73-62(106)61(105)60(104)49(35-92)119-73)65(109)80-33-52(96)83-45(20-23-56(100)101)67(111)86-44(19-22-50(77)94)66(110)81-34-55(99)91-26-10-16-48(91)70(114)88-42(15-7-8-25-74)64(108)79-32-53(97)84-46(21-24-57(102)103)68(112)90-58(38(3)93)72(116)117/h9,11-12,27,37-38,40-49,58-62,73,92-93,104-106H,4-8,10,13-26,28-35,74-76H2,1-3H3,(H2,77,94)(H,78,107)(H,79,108)(H,80,109)(H,81,110)(H,82,115)(H,83,96)(H,84,97)(H,85,98)(H,86,111)(H,87,113)(H,88,114)(H,89,95)(H,90,112)(H,100,101)(H,102,103)(H,116,117)/t37-,38+,41+,42-,43-,44-,45-,46-,47-,48-,49+,58-,59-,60-,61-,62+,73+/m0/s1

Molecular Properties:
- Polar Surface Area: 751.0 Ų
- LogP: -14.7