Molecule ID: 118796864

IUPAC Name: (2S)-2-[[(4R)-4-[[(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]-4-carboxybutanoyl]amino]-6-aminoheptanedioic 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 tripeptide L-alanyl-D-glutamyl-6-carboxy-L-lysine via an amide linkage. It is a conjugate acid of a N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine(2-).

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](CCCC(N)C(=O)O)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][C][O][C@H1][C@H1][Branch2][Branch1][Branch2][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][N][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][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][Ring2][O][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][#Branch1][O]

InChI: InChI=1S/C34H56N6O20/c1-12(28(48)40-18(32(54)55)8-9-21(45)39-17(31(52)53)7-5-6-16(35)30(50)51)36-29(49)13(2)57-27-23(38-15(4)44)33(56)58-20(11-42)26(27)60-34-22(37-14(3)43)25(47)24(46)19(10-41)59-34/h12-13,16-20,22-27,33-34,41-42,46-47,56H,5-11,35H2,1-4H3,(H,36,49)(H,37,43)(H,38,44)(H,39,45)(H,40,48)(H,50,51)(H,52,53)(H,54,55)/t12-,13+,16?,17-,18+,19+,20+,22+,23+,24+,25+,26+,27+,33?,34-/m0/s1

Molecular Properties:
- Polar Surface Area: 422.0 Ų
- LogP: -8.4