(2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate;methane;2,2,2-trifluoroacetaldehyde

C116H150F6N6O31 — CID 165025336

About (2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate;methane;2,2,2-trifluoroacetaldehyde

(2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 165025336) has the molecular formula C116H150F6N6O31 and a molecular weight of 2238.47 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 165025336
• Molecular Formula: C116H150F6N6O31
• Molecular Weight: 2238.47 g/mol
• Exact Mass: 2237.02
• IUPAC Name: (2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.COc1cc(-c2ccc(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(=O)OC(C)(C)C)c3)cc2CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)c(F)cn1.COc1cc(-c2ccc(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(=O)OC(C)(C)C)c3)cc2CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(F)cn1.COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(=O)O)c3)cc2CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)c(F)cn1.O=CC(F)(F)F
• InChI: InChI=1S/C40H53FN2O10.C37H47FN2O10.C36H45FN2O10.C2HF3O.CH4/c1-22(2)43(20-32(45)36(47)37(48)33(46)21-44)19-27-15-26(13-14-29(27)30-17-34(51-7)42-18-31(30)41)39(50)52-28-10-8-9-25(16-28)35(24-11-12-24)23(3)38(49)53-40(4,5)6;1-20(35(46)50-37(2,3)4)32(21-9-10-21)22-7-6-8-25(14-22)49-36(47)23-11-12-26(27-15-31(48-5)40-17-28(27)38)24(13-23)16-39-18-29(42)33(44)34(45)30(43)19-41;1-19(2)39(17-29(41)33(43)34(44)30(42)18-40)16-24-12-23(10-11-26(24)27-14-31(48-4)38-15-28(27)37)36(47)49-25-7-5-6-22(13-25)32(21-8-9-21)20(3)35(45)46;3-2(4,5)1-6;/h8-10,13-18,22-24,32-33,35-37,44-48H,11-12,19-21H2,1-7H3;6-8,11-15,17,20-21,29-30,32-34,39,41-45H,9-10,16,18-19H2,1-5H3;5-7,10-15,19-21,29-30,32-34,40-44H,8-9,16-18H2,1-4H3,(H,45,46);1H;1H4/t23-,32-,33+,35?,36+,37+;20-,29-,30+,32?,33+,34+;20-,29-,30+,32-,33+,34+;;/m000../s1
• InChIKey: LUHMWHHYQHIWLO-CVCJXLPYSA-N
• XLogP: 11.71
• TPSA: 574.19 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 36
• Rotatable Bonds: 50
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2238.47
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate;methane;2,2,2-trifluoroacetaldehyde (CID 165025336) is (2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate;methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate;methane;2,2,2-trifluoroacetaldehyde is C.COc1cc(-c2ccc(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(=O)OC(C)(C)C)c3)cc2CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)c(F)cn1.COc1cc(-c2ccc(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(=O)OC(C)(C)C)c3)cc2CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(F)cn1.COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(=O)O)c3)cc2CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)c(F)cn1.O=CC(F)(F)F.

What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is LUHMWHHYQHIWLO-CVCJXLPYSA-N. The full InChI is InChI=1S/C40H53FN2O10.C37H47FN2O10.C36H45FN2O10.C2HF3O.CH4/c1-22(2)43(20-32(45)36(47)37(48)33(46)21-44)19-27-15-26(13-14-29(27)30-17-34(51-7)42-18-31(30)41)39(50)52-28-10-8-9-25(16-28)35(24-11-12-24)23(3)38(49)53-40(4,5)6;1-20(35(46)50-37(2,3)4)32(21-9-10-21)22-7-6-8-25(14-22)49-36(47)23-11-12-26(27-15-31(48-5)40-17-28(27)38)24(13-23)16-39-18-29(42)33(44)34(45)30(43)19-41;1-19(2)39(17-29(41)33(43)34(44)30(42)18-40)16-24-12-23(10-11-26(24)27-14-31(48-4)38-15-28(27)37)36(47)49-25-7-5-6-22(13-25)32(21-8-9-21)20(3)35(45)46;3-2(4,5)1-6;/h8-10,13-18,22-24,32-33,35-37,44-48H,11-12,19-21H2,1-7H3;6-8,11-15,17,20-21,29-30,32-34,39,41-45H,9-10,16,18-19H2,1-5H3;5-7,10-15,19-21,29-30,32-34,40-44H,8-9,16-18H2,1-4H3,(H,45,46);1H;1H4/t23-,32-,33+,35?,36+,37+;20-,29-,30+,32?,33+,34+;20-,29-,30+,32-,33+,34+;;/m000../s1.

What are the key properties of (2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate;methane;2,2,2-trifluoroacetaldehyde?

(2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 2238.47 g/mol, XLogP of 11.71, 50 rotatable bonds, 17 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 165025336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).