1-[[(4R,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea

Properties Image MNX_ID MNXM341806 reference chebi:96371 formula C29H40N4O6S global charge 0 mol weight 572.728 InChIKey DYHTZISNAWRTSH-BVFVYWQFSA-N InChI InChI=1S/C29H40N4O6S/c1-19-16-33(20(2)18-34)40(36,37)27-14-13-24(12-8-11-23-9-6-7-10-23)15-25(27)38-26(19)17-32(5)29(35)30-28-21(3)31-39-22(28)4/h13-15,19-20,23,26,34H,6-7,9-11,16-18H2,1-5H3,(H,30,35)/t19-,20+,26-/m1/s1 SMILES CC1=NOC(C)=C1NC(=O)N(C)C[C@H]1OC2=C(C=CC(C#CCC3CCCC3)=C2)S(=O)(=O)N([C@@H](C)CO)C[C@H]1C MNX internals InChI (mnx) InChI=1/C29H40N4O6S/c1-19-16-33(20(2)18-34)40(36,37)27-14-13-24(12-8-11-23-9-6-7-10-23)15-25(27)38-26(19)17-32(5)29(35)30-28-21(3)31-39-22(28)4/h13-15,19-20,23,26,34H,6-7,9-11,16-18H2,1-5H3,(H,30,35)/t19-,20+,26-/m1/s1 SMILES (mnx) [CH3:1][C@@H:19]1[CH2:16][N:33]([C@@H:20]([CH3:2])[CH2:18][OH:34])[S:40](=[O:36])(=[O:37])[C:27]2=[C:25]([CH:15]=[C:24]([C:12]#[C:8][CH2:11][CH:23]3[CH2:9][CH2:6][CH2:7][CH2:10]3)[CH:13]=[CH:14]2)[O:38][C@@H:26]1[CH2:17][N:32]([CH3:5])[C:29](=[N:30][C:28]1=[C:22]([CH3:4])[O:39][N:31]=[C:21]1[CH3:3])[OH:35]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0