4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] butanedioate;5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate

C73H110N12O26S8 — CID 159364097

About 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] butanedioate;5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate

4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] butanedioate;5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate (PubChem CID 159364097) has the molecular formula C73H110N12O26S8 and a molecular weight of 1828.28 g/mol. Its IUPAC name is 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] butanedioate;5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate.

Molecular Properties

• Compound Name: 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] butanedioate;5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate
• PubChem CID: 159364097
• Molecular Formula: C73H110N12O26S8
• Molecular Weight: 1828.28 g/mol
• Exact Mass: 1826.54
• IUPAC Name: 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] butanedioate;5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate
• SMILES: CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)[C@H](C)C(=O)[C@H](C)C(=O)[C@H](C)OC(=O)CCC(=O)O[C@@H](CNC(C)(C)C)COc3nsnc3N3CCOCC3)cc21.CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)[C@H](C)C(=O)[C@H](C)C(=O)[C@H](C)OC(=O)CCCC(=O)O[C@@H](CNC(C)(C)C)COc3nsnc3N3CCOCC3)cc21
• InChI: InChI=1S/C37H56N6O13S4.C36H54N6O13S4/c1-9-38-27-17-21(2)59(49,50)36-26(27)18-30(57-36)60(51,52)42-34(48)23(4)31(46)22(3)32(47)24(5)55-28(44)11-10-12-29(45)56-25(19-39-37(6,7)8)20-54-35-33(40-58-41-35)43-13-15-53-16-14-43;1-9-37-26-16-20(2)58(48,49)35-25(26)17-29(56-35)59(50,51)41-33(47)22(4)30(45)21(3)31(46)23(5)54-27(43)10-11-28(44)55-24(18-38-36(6,7)8)19-53-34-32(39-57-40-34)42-12-14-52-15-13-42/h18,21-25,27,38-39H,9-17,19-20H2,1-8H3,(H,42,48);17,20-24,26,37-38H,9-16,18-19H2,1-8H3,(H,41,47)/t21-,22-,23+,24-,25-,27-;20-,21-,22+,23-,24-,26-/m00/s1
• InChIKey: LIXGCWLMFGWBAR-XLNDPPCUSA-N
• XLogP: 4.31
• TPSA: 511.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 40
• Rotatable Bonds: 41
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1828.28
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] butanedioate;5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate?

The IUPAC name of 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] butanedioate;5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate (CID 159364097) is 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] butanedioate;5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate.

What is the SMILES notation for 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] butanedioate;5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate?

The canonical SMILES for 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] butanedioate;5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate is CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)[C@H](C)C(=O)[C@H](C)C(=O)[C@H](C)OC(=O)CCC(=O)O[C@@H](CNC(C)(C)C)COc3nsnc3N3CCOCC3)cc21.CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)[C@H](C)C(=O)[C@H](C)C(=O)[C@H](C)OC(=O)CCCC(=O)O[C@@H](CNC(C)(C)C)COc3nsnc3N3CCOCC3)cc21.

What is the InChIKey of 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] butanedioate;5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate?

The InChIKey is LIXGCWLMFGWBAR-XLNDPPCUSA-N. The full InChI is InChI=1S/C37H56N6O13S4.C36H54N6O13S4/c1-9-38-27-17-21(2)59(49,50)36-26(27)18-30(57-36)60(51,52)42-34(48)23(4)31(46)22(3)32(47)24(5)55-28(44)11-10-12-29(45)56-25(19-39-37(6,7)8)20-54-35-33(40-58-41-35)43-13-15-53-16-14-43;1-9-37-26-16-20(2)58(48,49)35-25(26)17-29(56-35)59(50,51)41-33(47)22(4)30(45)21(3)31(46)23(5)54-27(43)10-11-28(44)55-24(18-38-36(6,7)8)19-53-34-32(39-57-40-34)42-12-14-52-15-13-42/h18,21-25,27,38-39H,9-17,19-20H2,1-8H3,(H,42,48);17,20-24,26,37-38H,9-16,18-19H2,1-8H3,(H,41,47)/t21-,22-,23+,24-,25-,27-;20-,21-,22+,23-,24-,26-/m00/s1.

What are the key properties of 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] butanedioate;5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate?

4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] butanedioate;5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate has a molecular weight of 1828.28 g/mol, XLogP of 4.31, 41 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] butanedioate;5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4S,6R)-7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate is sourced from PubChem (CID 159364097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).