(Z)-but-2-enedioic acid;bis(5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] pentanedioate);5-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-5-oxopentanoic acid;[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate

C115H174N18O50S12 — CID 160761688

About (Z)-but-2-enedioic acid;bis(5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] pentanedioate);5-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-5-oxopentanoic acid;[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate

(Z)-but-2-enedioic acid;bis(5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] pentanedioate);5-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-5-oxopentanoic acid;[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate (PubChem CID 160761688) has the molecular formula C115H174N18O50S12 and a molecular weight of 2993.54 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;bis(5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] pentanedioate);5-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-5-oxopentanoic acid;[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;bis(5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] pentanedioate);5-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-5-oxopentanoic acid;[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate
• PubChem CID: 160761688
• Molecular Formula: C115H174N18O50S12
• Molecular Weight: 2993.54 g/mol
• Exact Mass: 2990.83
• IUPAC Name: (Z)-but-2-enedioic acid;bis(5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] pentanedioate);5-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-5-oxopentanoic acid;[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate
• SMILES: CC(C)(C)NC[C@@H](COc1nsnc1N1CCOCC1)OC(=O)CCCC(=O)O.CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)[C@H](C)OC(=O)[C@H](C)OC(=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)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)CCCC(=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)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)CCCC(=O)O[C@@H](CNC(C)(C)C)COc3nsnc3N3CCOCC3)cc21.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/2C37H56N6O15S4.C19H28N2O10S3.C18H30N4O6S.C4H4O4/c2*1-9-38-27-17-21(2)61(49,50)36-26(27)18-30(59-36)62(51,52)42-32(46)22(3)56-35(48)24(5)57-34(47)23(4)55-28(44)11-10-12-29(45)58-25(19-39-37(6,7)8)20-54-33-31(40-60-41-33)43-13-15-53-16-14-43;1-6-20-14-7-9(2)33(26,27)19-13(14)8-15(32-19)34(28,29)21-16(23)11(4)30-18(25)12(5)31-17(24)10(3)22;1-18(2,3)19-11-13(28-15(25)6-4-5-14(23)24)12-27-17-16(20-29-21-17)22-7-9-26-10-8-22;5-3(6)1-2-4(7)8/h2*18,21-25,27,38-39H,9-17,19-20H2,1-8H3,(H,42,46);8-12,14,20,22H,6-7H2,1-5H3,(H,21,23);13,19H,4-12H2,1-3H3,(H,23,24);1-2H,(H,5,6)(H,7,8)/b;;;;2-1-/t2*21-,22-,23-,24-,25-,27-;9-,10-,11-,12-,14-;13-;/m0000./s1
• InChIKey: MVBDGKBWQSWKOR-ZCDVTWRSSA-N
• XLogP: 4.64
• TPSA: 928.19 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 68
• Rotatable Bonds: 64
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2993.54
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	68

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;bis(5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] pentanedioate);5-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-5-oxopentanoic acid;[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate?

The IUPAC name of (Z)-but-2-enedioic acid;bis(5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] pentanedioate);5-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-5-oxopentanoic acid;[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate (CID 160761688) is (Z)-but-2-enedioic acid;bis(5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] pentanedioate);5-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-5-oxopentanoic acid;[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate.

What is the SMILES notation for (Z)-but-2-enedioic acid;bis(5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] pentanedioate);5-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-5-oxopentanoic acid;[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate?

The canonical SMILES for (Z)-but-2-enedioic acid;bis(5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] pentanedioate);5-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-5-oxopentanoic acid;[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate is CC(C)(C)NC[C@@H](COc1nsnc1N1CCOCC1)OC(=O)CCCC(=O)O.CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)[C@H](C)OC(=O)[C@H](C)OC(=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)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)CCCC(=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)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)CCCC(=O)O[C@@H](CNC(C)(C)C)COc3nsnc3N3CCOCC3)cc21.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;bis(5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] pentanedioate);5-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-5-oxopentanoic acid;[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate?

The InChIKey is MVBDGKBWQSWKOR-ZCDVTWRSSA-N. The full InChI is InChI=1S/2C37H56N6O15S4.C19H28N2O10S3.C18H30N4O6S.C4H4O4/c2*1-9-38-27-17-21(2)61(49,50)36-26(27)18-30(59-36)62(51,52)42-32(46)22(3)56-35(48)24(5)57-34(47)23(4)55-28(44)11-10-12-29(45)58-25(19-39-37(6,7)8)20-54-33-31(40-60-41-33)43-13-15-53-16-14-43;1-6-20-14-7-9(2)33(26,27)19-13(14)8-15(32-19)34(28,29)21-16(23)11(4)30-18(25)12(5)31-17(24)10(3)22;1-18(2,3)19-11-13(28-15(25)6-4-5-14(23)24)12-27-17-16(20-29-21-17)22-7-9-26-10-8-22;5-3(6)1-2-4(7)8/h2*18,21-25,27,38-39H,9-17,19-20H2,1-8H3,(H,42,46);8-12,14,20,22H,6-7H2,1-5H3,(H,21,23);13,19H,4-12H2,1-3H3,(H,23,24);1-2H,(H,5,6)(H,7,8)/b;;;;2-1-/t2*21-,22-,23-,24-,25-,27-;9-,10-,11-,12-,14-;13-;/m0000./s1.

What are the key properties of (Z)-but-2-enedioic acid;bis(5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] pentanedioate);5-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-5-oxopentanoic acid;[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate?

(Z)-but-2-enedioic acid;bis(5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] pentanedioate);5-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-5-oxopentanoic acid;[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate has a molecular weight of 2993.54 g/mol, XLogP of 4.64, 64 rotatable bonds, 13 hydrogen bond donors, and 68 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;bis(5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(2S)-1-[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] pentanedioate);5-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-5-oxopentanoic acid;[(2S)-1-[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate is sourced from PubChem (CID 160761688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).