[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 4-[ethyl-[(4R,6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutanoate

C30H46N6O11S4 — CID 126706091

About [1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 4-[ethyl-[(4R,6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutanoate

[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 4-[ethyl-[(4R,6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutanoate (PubChem CID 126706091) has the molecular formula C30H46N6O11S4 and a molecular weight of 795.00 g/mol. Its IUPAC name is [1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 4-[ethyl-[(4R,6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 4-[ethyl-[(4R,6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutanoate
• PubChem CID: 126706091
• Molecular Formula: C30H46N6O11S4
• Molecular Weight: 795.00 g/mol
• Exact Mass: 794.21
• IUPAC Name: [1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 4-[ethyl-[(4R,6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutanoate
• SMILES: CCN(C(=O)CCC(=O)OC(C)C(=O)OC(CNC(C)(C)C)COc1nsnc1N1CCOCC1)[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
• InChI: InChI=1S/C30H46N6O11S4/c1-7-36(22-14-18(2)50(40,41)29-21(22)15-25(48-29)51(31,42)43)23(37)8-9-24(38)46-19(3)28(39)47-20(16-32-30(4,5)6)17-45-27-26(33-49-34-27)35-10-12-44-13-11-35/h15,18-20,22,32H,7-14,16-17H2,1-6H3,(H2,31,42,43)/t18-,19?,20?,22-/m1/s1
• InChIKey: DSVDOGBSLZSRON-FYYGKBSSSA-N
• XLogP: 1.63
• TPSA: 226.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.00
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 4-[ethyl-[(4R,6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutanoate?

The IUPAC name of [1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 4-[ethyl-[(4R,6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutanoate (CID 126706091) is [1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 4-[ethyl-[(4R,6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutanoate.

What is the SMILES notation for [1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 4-[ethyl-[(4R,6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutanoate?

The canonical SMILES for [1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 4-[ethyl-[(4R,6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutanoate is CCN(C(=O)CCC(=O)OC(C)C(=O)OC(CNC(C)(C)C)COc1nsnc1N1CCOCC1)[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.

What is the InChIKey of [1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 4-[ethyl-[(4R,6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutanoate?

The InChIKey is DSVDOGBSLZSRON-FYYGKBSSSA-N. The full InChI is InChI=1S/C30H46N6O11S4/c1-7-36(22-14-18(2)50(40,41)29-21(22)15-25(48-29)51(31,42)43)23(37)8-9-24(38)46-19(3)28(39)47-20(16-32-30(4,5)6)17-45-27-26(33-49-34-27)35-10-12-44-13-11-35/h15,18-20,22,32H,7-14,16-17H2,1-6H3,(H2,31,42,43)/t18-,19?,20?,22-/m1/s1.

What are the key properties of [1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 4-[ethyl-[(4R,6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutanoate?

[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 4-[ethyl-[(4R,6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutanoate has a molecular weight of 795.00 g/mol, XLogP of 1.63, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 4-[ethyl-[(4R,6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 126706091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).