(Z)-2-[2-[[(2S)-2-[4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-oxobutanoyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-methylpropyl]but-2-enedioic acid

C31H44N6O13S4 — CID 146351464

About (Z)-2-[2-[[(2S)-2-[4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-oxobutanoyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-methylpropyl]but-2-enedioic acid

(Z)-2-[2-[[(2S)-2-[4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-oxobutanoyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-methylpropyl]but-2-enedioic acid (PubChem CID 146351464) has the molecular formula C31H44N6O13S4 and a molecular weight of 836.99 g/mol. Its IUPAC name is (Z)-2-[2-[[(2S)-2-[4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-oxobutanoyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-methylpropyl]but-2-enedioic acid.

Molecular Properties

• Compound Name: (Z)-2-[2-[[(2S)-2-[4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-oxobutanoyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-methylpropyl]but-2-enedioic acid
• PubChem CID: 146351464
• Molecular Formula: C31H44N6O13S4
• Molecular Weight: 836.99 g/mol
• Exact Mass: 836.18
• IUPAC Name: (Z)-2-[2-[[(2S)-2-[4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-oxobutanoyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-methylpropyl]but-2-enedioic acid
• SMILES: CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCC(=O)O[C@@H](CNC(C)(C)C/C(=C/C(=O)O)C(=O)O)COc3nsnc3N3CCOCC3)cc21
• InChI: InChI=1S/C31H44N6O13S4/c1-5-32-22-12-18(2)53(44,45)30-21(22)14-26(51-30)54(46,47)36-23(38)6-7-25(41)50-20(16-33-31(3,4)15-19(29(42)43)13-24(39)40)17-49-28-27(34-52-35-28)37-8-10-48-11-9-37/h13-14,18,20,22,32-33H,5-12,15-17H2,1-4H3,(H,36,38)(H,39,40)(H,42,43)/b19-13-/t18-,20-,22-/m0/s1
• InChIKey: BKIBZPXQVJCBSP-GBKGHCTKSA-N
• XLogP: 1.08
• TPSA: 269.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.99
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-[[(2S)-2-[4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-oxobutanoyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-methylpropyl]but-2-enedioic acid?

The IUPAC name of (Z)-2-[2-[[(2S)-2-[4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-oxobutanoyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-methylpropyl]but-2-enedioic acid (CID 146351464) is (Z)-2-[2-[[(2S)-2-[4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-oxobutanoyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-methylpropyl]but-2-enedioic acid.

What is the SMILES notation for (Z)-2-[2-[[(2S)-2-[4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-oxobutanoyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-methylpropyl]but-2-enedioic acid?

The canonical SMILES for (Z)-2-[2-[[(2S)-2-[4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-oxobutanoyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-methylpropyl]but-2-enedioic acid is CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCC(=O)O[C@@H](CNC(C)(C)C/C(=C/C(=O)O)C(=O)O)COc3nsnc3N3CCOCC3)cc21.

What is the InChIKey of (Z)-2-[2-[[(2S)-2-[4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-oxobutanoyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-methylpropyl]but-2-enedioic acid?

The InChIKey is BKIBZPXQVJCBSP-GBKGHCTKSA-N. The full InChI is InChI=1S/C31H44N6O13S4/c1-5-32-22-12-18(2)53(44,45)30-21(22)14-26(51-30)54(46,47)36-23(38)6-7-25(41)50-20(16-33-31(3,4)15-19(29(42)43)13-24(39)40)17-49-28-27(34-52-35-28)37-8-10-48-11-9-37/h13-14,18,20,22,32-33H,5-12,15-17H2,1-4H3,(H,36,38)(H,39,40)(H,42,43)/b19-13-/t18-,20-,22-/m0/s1.

What are the key properties of (Z)-2-[2-[[(2S)-2-[4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-oxobutanoyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-methylpropyl]but-2-enedioic acid?

(Z)-2-[2-[[(2S)-2-[4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-oxobutanoyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-methylpropyl]but-2-enedioic acid has a molecular weight of 836.99 g/mol, XLogP of 1.08, 19 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[2-[[(2S)-2-[4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4-oxobutanoyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-methylpropyl]but-2-enedioic acid is sourced from PubChem (CID 146351464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).