Name: Compound #115
IUPAC: (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
SMILES:
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)NC)C(C)C.O=C(O)C(F)(F)FCanonical SMILES:
CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C)(C)NC.C(=O)(C(F)(F)F)OMolecular formula: C40H64F3N5O10
Molecular weight: 832.00
InChIKey: FXAHZOYAQGBUOA-MHXSKIQBSA-N
InChI:
PubChem CID: 86685778 →InChI=1S/C38H63N5O8.C2HF3O2/c1-12-24(4)32(42(9)35(46)31(23(2)3)41-37(49)38(6,7)39-8)29(50-10)22-30(44)43-20-16-19-28(43)33(51-11)25(5)34(45)40-27(36(47)48)21-26-17-14-13-15-18-26;3-2(4,5)1(6)7/h13-15,17-18,23-25,27-29,31-33,39H,12,16,19-22H2,1-11H3,(H,40,45)(H,41,49)(H,47,48);(H,6,7)/t24-,25+,27-,28-,29+,31-,32-,33+;/m0./s1Synonyms
N,2-dimethylalanyl-N-{(1S,2R)-4-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxobutyl}-N-methyl-L-valinamide-trifluoroacetic acid saltSCHEMBL14957335
Involved in 6 reactions→