Molecule ID: 44602421

IUPAC Name: (2R)-2-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-6-amino-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

Description: The molecule is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the pentapeptide L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala via an amide linkage.

SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(O)=N[C@@H](CCCCN)C(O)=N[C@H](C)C(O)=N[C@H](C)C(=O)O)C(=O)O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C39H66N8O20/c1-15(32(55)43-17(3)36(59)60)42-35(58)21(9-7-8-12-40)46-25(52)11-10-22(37(61)62)47-33(56)16(2)41-34(57)18(4)64-31-27(45-20(6)51)38(63)65-24(14-49)30(31)67-39-26(44-19(5)50)29(54)28(53)23(13-48)66-39/h15-18,21-24,26-31,38-39,48-49,53-54,63H,7-14,40H2,1-6H3,(H,41,57)(H,42,58)(H,43,55)(H,44,50)(H,45,51)(H,46,52)(H,47,56)(H,59,60)(H,61,62)/t15-,16+,17-,18-,21+,22-,23-,24-,26-,27-,28-,29-,30-,31-,38?,39+/m1/s1

Molecular Properties:
- Polar Surface Area: 442.0 Ų
- LogP: -8.5