5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate

C37H56N6O13S4 — CID 140945116

About 5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate

5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate (PubChem CID 140945116) has the molecular formula C37H56N6O13S4 and a molecular weight of 921.15 g/mol. Its IUPAC name is 5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate.

Molecular Properties

• Compound Name: 5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate
• PubChem CID: 140945116
• Molecular Formula: C37H56N6O13S4
• Molecular Weight: 921.15 g/mol
• Exact Mass: 920.28
• IUPAC Name: 5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate
• SMILES: CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)C(C)C(=O)C(C)C(=O)C(C)OC(=O)CCCC(=O)O[C@@H](CNC(C)(C)C)COc3nsnc3N3CCOCC3)cc21
• InChI: InChI=1S/C37H56N6O13S4/c1-9-38-27-17-21(2)59(49,50)36-26(27)18-30(57-36)60(51,52)42-34(48)23(4)31(46)22(3)32(47)24(5)55-28(44)11-10-12-29(45)56-25(19-39-37(6,7)8)20-54-35-33(40-58-41-35)43-13-15-53-16-14-43/h18,21-25,27,38-39H,9-17,19-20H2,1-8H3,(H,42,48)/t21-,22?,23?,24?,25-,27-/m0/s1
• InChIKey: RORHBLRYBIVBJC-UTLQIZQXSA-N
• XLogP: 2.35
• TPSA: 255.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.15
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate?

The IUPAC name of 5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate (CID 140945116) is 5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate.

What is the SMILES notation for 5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate?

The canonical SMILES for 5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate is CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)C(C)C(=O)C(C)C(=O)C(C)OC(=O)CCCC(=O)O[C@@H](CNC(C)(C)C)COc3nsnc3N3CCOCC3)cc21.

What is the InChIKey of 5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate?

The InChIKey is RORHBLRYBIVBJC-UTLQIZQXSA-N. The full InChI is InChI=1S/C37H56N6O13S4/c1-9-38-27-17-21(2)59(49,50)36-26(27)18-30(57-36)60(51,52)42-34(48)23(4)31(46)22(3)32(47)24(5)55-28(44)11-10-12-29(45)56-25(19-39-37(6,7)8)20-54-35-33(40-58-41-35)43-13-15-53-16-14-43/h18,21-25,27,38-39H,9-17,19-20H2,1-8H3,(H,42,48)/t21-,22?,23?,24?,25-,27-/m0/s1.

What are the key properties of 5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate?

5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate has a molecular weight of 921.15 g/mol, XLogP of 2.35, 21 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[7-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-4,6-dimethyl-3,5,7-trioxoheptan-2-yl] pentanedioate is sourced from PubChem (CID 140945116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).