Molecule ID: 53239760

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-(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, glutaminyl, 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: C[C@H](N=C(O)[C@H](CCC(=N)O)N=C(O)CN)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@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][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/C66H106N20O29S/c1-30(77-60(107)37(11-15-44(71)90)78-45(91)22-69)56(103)72-23-48(94)81-40(20-32-28-116-29-76-32)63(110)83-35(9-8-33(21-68)114-66-55(102)54(101)53(100)42(27-87)115-66)58(105)74-25-46(92)79-38(12-16-50(96)97)61(108)82-36(10-14-43(70)89)59(106)75-26-49(95)86-19-5-7-41(86)64(111)84-34(6-3-4-18-67)57(104)73-24-47(93)80-39(13-17-51(98)99)62(109)85-52(31(2)88)65(112)113/h28-31,33-42,52-55,66,87-88,100-102H,3-27,67-69H2,1-2H3,(H2,70,89)(H2,71,90)(H,72,103)(H,73,104)(H,74,105)(H,75,106)(H,77,107)(H,78,91)(H,79,92)(H,80,93)(H,81,94)(H,82,108)(H,83,110)(H,84,111)(H,85,109)(H,96,97)(H,98,99)(H,112,113)/t30-,31+,33+,34-,35-,36-,37-,38-,39-,40-,41-,42+,52-,53-,54-,55+,66+/m0/s1

Molecular Properties:
- Polar Surface Area: 836.0 Ų
- LogP: -19.2