(Z)-but-2-enedioic acid;4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(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] butanedioate

C34H50N6O15S4 — CID 158918376

About (Z)-but-2-enedioic acid;4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(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] butanedioate

(Z)-but-2-enedioic acid;4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(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] butanedioate (PubChem CID 158918376) has the molecular formula C34H50N6O15S4 and a molecular weight of 911.07 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(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] butanedioate.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(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] butanedioate
• PubChem CID: 158918376
• Molecular Formula: C34H50N6O15S4
• Molecular Weight: 911.07 g/mol
• Exact Mass: 910.22
• IUPAC Name: (Z)-but-2-enedioic acid;4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(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] butanedioate
• SMILES: CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)[C@H](C)OC(=O)CCC(=O)O[C@@H](CNC(C)(C)C)COc3nsnc3N3CCOCC3)cc21.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C30H46N6O11S4.C4H4O4/c1-7-31-22-14-18(2)50(40,41)29-21(22)15-25(48-29)51(42,43)35-27(39)19(3)46-23(37)8-9-24(38)47-20(16-32-30(4,5)6)17-45-28-26(33-49-34-28)36-10-12-44-13-11-36;5-3(6)1-2-4(7)8/h15,18-20,22,31-32H,7-14,16-17H2,1-6H3,(H,35,39);1-2H,(H,5,6)(H,7,8)/b;2-1-/t18-,19-,20-,22-;/m0./s1
• InChIKey: SCTXZQNHKYXVPW-MGNWWYQJSA-N
• XLogP: 1.26
• TPSA: 296.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.07
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(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] butanedioate?

The IUPAC name of (Z)-but-2-enedioic acid;4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(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] butanedioate (CID 158918376) is (Z)-but-2-enedioic acid;4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(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] butanedioate.

What is the SMILES notation for (Z)-but-2-enedioic acid;4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(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] butanedioate?

The canonical SMILES for (Z)-but-2-enedioic acid;4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(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] butanedioate is CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)[C@H](C)OC(=O)CCC(=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;4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(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] butanedioate?

The InChIKey is SCTXZQNHKYXVPW-MGNWWYQJSA-N. The full InChI is InChI=1S/C30H46N6O11S4.C4H4O4/c1-7-31-22-14-18(2)50(40,41)29-21(22)15-25(48-29)51(42,43)35-27(39)19(3)46-23(37)8-9-24(38)47-20(16-32-30(4,5)6)17-45-28-26(33-49-34-28)36-10-12-44-13-11-36;5-3(6)1-2-4(7)8/h15,18-20,22,31-32H,7-14,16-17H2,1-6H3,(H,35,39);1-2H,(H,5,6)(H,7,8)/b;2-1-/t18-,19-,20-,22-;/m0./s1.

What are the key properties of (Z)-but-2-enedioic acid;4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(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] butanedioate?

(Z)-but-2-enedioic acid;4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(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] butanedioate has a molecular weight of 911.07 g/mol, XLogP of 1.26, 18 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(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] butanedioate is sourced from PubChem (CID 158918376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).