4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4R)-5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-methyl-3,5-dioxopentan-2-yl] butanedioate;4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobutanoic acid;(2R,4S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-4-hydroxy-2-methyl-3-oxopentanamide;(2S)-1-(2-methylpropan-2-ylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;oxolane-2,5-dione

C83H129N16O31S9+ — CID 159190359

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,4R)-5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-methyl-3,5-dioxopentan-2-yl] butanedioate;4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobutanoic acid;(2R,4S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-4-hydroxy-2-methyl-3-oxopentanamide;(2S)-1-(2-methylpropan-2-ylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;oxolane-2,5-dione

4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4R)-5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-methyl-3,5-dioxopentan-2-yl] butanedioate;4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobutanoic acid;(2R,4S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-4-hydroxy-2-methyl-3-oxopentanamide;(2S)-1-(2-methylpropan-2-ylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;oxolane-2,5-dione (PubChem CID 159190359) has the molecular formula C83H129N16O31S9+ and a molecular weight of 2135.63 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,4R)-5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-methyl-3,5-dioxopentan-2-yl] butanedioate;4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobutanoic acid;(2R,4S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-4-hydroxy-2-methyl-3-oxopentanamide;(2S)-1-(2-methylpropan-2-ylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;oxolane-2,5-dione.

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,4R)-5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-methyl-3,5-dioxopentan-2-yl] butanedioate;4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobutanoic acid;(2R,4S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-4-hydroxy-2-methyl-3-oxopentanamide;(2S)-1-(2-methylpropan-2-ylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;oxolane-2,5-dione
• PubChem CID: 159190359
• Molecular Formula: C83H129N16O31S9+
• Molecular Weight: 2135.63 g/mol
• Exact Mass: 2133.65
• 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,4R)-5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-methyl-3,5-dioxopentan-2-yl] butanedioate;4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobutanoic acid;(2R,4S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-4-hydroxy-2-methyl-3-oxopentanamide;(2S)-1-(2-methylpropan-2-ylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;oxolane-2,5-dione
• SMILES: CC(C)(C)NC[C@@H](COc1nsnc1N1CCOCC1)OC(=O)CCC(=O)O.CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)[C@H](C)C(=O)[C@H](C)O)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)OC(=O)CCC(=O)O[C@@H](CNC(C)(C)C)COc3nsnc3N3CCOCC3)cc21.O=C1CCC(=O)O1.[CH2+]C(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
• InChI: InChI=1S/C33H50N6O12S4.C17H28N4O6S.C16H24N2O7S3.C13H23N4O3S.C4H4O3/c1-8-34-24-15-19(2)54(44,45)32-23(24)16-27(52-32)55(46,47)38-30(43)20(3)28(42)21(4)50-25(40)9-10-26(41)51-22(17-35-33(5,6)7)18-49-31-29(36-53-37-31)39-11-13-48-14-12-39;1-17(2,3)18-10-12(27-14(24)5-4-13(22)23)11-26-16-15(19-28-20-16)21-6-8-25-9-7-21;1-5-17-12-6-8(2)27(22,23)16-11(12)7-13(26-16)28(24,25)18-15(21)9(3)14(20)10(4)19;1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;5-3-1-2-4(6)7-3/h16,19-22,24,34-35H,8-15,17-18H2,1-7H3,(H,38,43);12,18H,4-11H2,1-3H3,(H,22,23);7-10,12,17,19H,5-6H2,1-4H3,(H,18,21);10,14,18H,1,4-9H2,2-3H3;1-2H2/q;;;+1;/t19-,20+,21-,22-,24-;12-;8-,9+,10-,12-;10-;/m0000./s1
• InChIKey: KNZVNQRBUKQPJF-IAUGMHTJSA-N
• XLogP: 3.19
• TPSA: 631.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 49
• Rotatable Bonds: 42
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2135.63
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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,4R)-5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-methyl-3,5-dioxopentan-2-yl] butanedioate;4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobutanoic acid;(2R,4S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-4-hydroxy-2-methyl-3-oxopentanamide;(2S)-1-(2-methylpropan-2-ylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;oxolane-2,5-dione?

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,4R)-5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-methyl-3,5-dioxopentan-2-yl] butanedioate;4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobutanoic acid;(2R,4S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-4-hydroxy-2-methyl-3-oxopentanamide;(2S)-1-(2-methylpropan-2-ylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;oxolane-2,5-dione (CID 159190359) 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,4R)-5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-methyl-3,5-dioxopentan-2-yl] butanedioate;4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobutanoic acid;(2R,4S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-4-hydroxy-2-methyl-3-oxopentanamide;(2S)-1-(2-methylpropan-2-ylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;oxolane-2,5-dione.

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,4R)-5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-methyl-3,5-dioxopentan-2-yl] butanedioate;4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobutanoic acid;(2R,4S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-4-hydroxy-2-methyl-3-oxopentanamide;(2S)-1-(2-methylpropan-2-ylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;oxolane-2,5-dione?

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,4R)-5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-methyl-3,5-dioxopentan-2-yl] butanedioate;4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobutanoic acid;(2R,4S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-4-hydroxy-2-methyl-3-oxopentanamide;(2S)-1-(2-methylpropan-2-ylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;oxolane-2,5-dione is CC(C)(C)NC[C@@H](COc1nsnc1N1CCOCC1)OC(=O)CCC(=O)O.CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)[C@H](C)C(=O)[C@H](C)O)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)OC(=O)CCC(=O)O[C@@H](CNC(C)(C)C)COc3nsnc3N3CCOCC3)cc21.O=C1CCC(=O)O1.[CH2+]C(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.

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,4R)-5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-methyl-3,5-dioxopentan-2-yl] butanedioate;4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobutanoic acid;(2R,4S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-4-hydroxy-2-methyl-3-oxopentanamide;(2S)-1-(2-methylpropan-2-ylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;oxolane-2,5-dione?

The InChIKey is KNZVNQRBUKQPJF-IAUGMHTJSA-N. The full InChI is InChI=1S/C33H50N6O12S4.C17H28N4O6S.C16H24N2O7S3.C13H23N4O3S.C4H4O3/c1-8-34-24-15-19(2)54(44,45)32-23(24)16-27(52-32)55(46,47)38-30(43)20(3)28(42)21(4)50-25(40)9-10-26(41)51-22(17-35-33(5,6)7)18-49-31-29(36-53-37-31)39-11-13-48-14-12-39;1-17(2,3)18-10-12(27-14(24)5-4-13(22)23)11-26-16-15(19-28-20-16)21-6-8-25-9-7-21;1-5-17-12-6-8(2)27(22,23)16-11(12)7-13(26-16)28(24,25)18-15(21)9(3)14(20)10(4)19;1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;5-3-1-2-4(6)7-3/h16,19-22,24,34-35H,8-15,17-18H2,1-7H3,(H,38,43);12,18H,4-11H2,1-3H3,(H,22,23);7-10,12,17,19H,5-6H2,1-4H3,(H,18,21);10,14,18H,1,4-9H2,2-3H3;1-2H2/q;;;+1;/t19-,20+,21-,22-,24-;12-;8-,9+,10-,12-;10-;/m0000./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,4R)-5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-methyl-3,5-dioxopentan-2-yl] butanedioate;4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobutanoic acid;(2R,4S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-4-hydroxy-2-methyl-3-oxopentanamide;(2S)-1-(2-methylpropan-2-ylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;oxolane-2,5-dione?

4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S,4R)-5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-methyl-3,5-dioxopentan-2-yl] butanedioate;4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobutanoic acid;(2R,4S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-4-hydroxy-2-methyl-3-oxopentanamide;(2S)-1-(2-methylpropan-2-ylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;oxolane-2,5-dione has a molecular weight of 2135.63 g/mol, XLogP of 3.19, 42 rotatable bonds, 10 hydrogen bond donors, and 49 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,4R)-5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-methyl-3,5-dioxopentan-2-yl] butanedioate;4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobutanoic acid;(2R,4S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-4-hydroxy-2-methyl-3-oxopentanamide;(2S)-1-(2-methylpropan-2-ylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;oxolane-2,5-dione is sourced from PubChem (CID 159190359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).