Molecule ID: 46174033

IUPAC Name: (2S)-2-amino-5-[[(3S)-4-[[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]amino]-5-oxopentanoic acid

Description: The molecule is a butirosin that is butirosin B in which a gamma-L-glutamyl is attached to the amino group of the (S)-4-amino-2-hydroxybutyrate side-chain. It has a role as an antimicrobial agent. It derives from a neamine. It is a conjugate base of a gamma-L-glutamylbutirosin B(3+).

SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N=C(O)[C@@H](O)CCN=C(O)CC[C@H](N)C(=O)O)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C26H48N6O15/c27-6-12-17(37)19(39)15(30)25(44-12)46-21-9(29)5-10(16(36)22(21)47-26-20(40)18(38)13(7-33)45-26)32-23(41)11(34)3-4-31-14(35)2-1-8(28)24(42)43/h8-13,15-22,25-26,33-34,36-40H,1-7,27-30H2,(H,31,35)(H,32,41)(H,42,43)/t8-,9-,10+,11-,12+,13+,15+,16-,17+,18+,19+,20+,21+,22+,25+,26-/m0/s1

Molecular Properties:
- Polar Surface Area: 378.0 Ų
- LogP: -10.3