[5-[2-[[(2S)-2-(2-acetyloxyacetyl)oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-2,5-dioxopentyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate

C41H54N6O15S2 — CID 161247000

About [5-[2-[[(2S)-2-(2-acetyloxyacetyl)oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-2,5-dioxopentyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate

[5-[2-[[(2S)-2-(2-acetyloxyacetyl)oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-2,5-dioxopentyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (PubChem CID 161247000) has the molecular formula C41H54N6O15S2 and a molecular weight of 935.04 g/mol. Its IUPAC name is [5-[2-[[(2S)-2-(2-acetyloxyacetyl)oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-2,5-dioxopentyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.

Molecular Properties

• Compound Name: [5-[2-[[(2S)-2-(2-acetyloxyacetyl)oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-2,5-dioxopentyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
• PubChem CID: 161247000
• Molecular Formula: C41H54N6O15S2
• Molecular Weight: 935.04 g/mol
• Exact Mass: 934.31
• IUPAC Name: [5-[2-[[(2S)-2-(2-acetyloxyacetyl)oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-2,5-dioxopentyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
• SMILES: CCCCNc1cc(C(=O)OCC(=O)CCC(=O)OCC(=O)N(C[C@@H](COc2nsnc2N2CCOCC2)OC(=O)COC(C)=O)C(C)(C)C)cc(S(N)(=O)=O)c1Oc1ccccc1
• InChI: InChI=1S/C41H54N6O15S2/c1-6-7-15-43-32-20-28(21-33(64(42,54)55)37(32)62-30-11-9-8-10-12-30)40(53)60-23-29(49)13-14-35(51)58-25-34(50)47(41(3,4)5)22-31(61-36(52)26-57-27(2)48)24-59-39-38(44-63-45-39)46-16-18-56-19-17-46/h8-12,20-21,31,43H,6-7,13-19,22-26H2,1-5H3,(H2,42,54,55)/t31-/m0/s1
• InChIKey: VATPWOJIBAMPJN-HKBQPEDESA-N
• XLogP: 3.26
• TPSA: 271.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.04
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[2-[[(2S)-2-(2-acetyloxyacetyl)oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-2,5-dioxopentyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?

The IUPAC name of [5-[2-[[(2S)-2-(2-acetyloxyacetyl)oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-2,5-dioxopentyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (CID 161247000) is [5-[2-[[(2S)-2-(2-acetyloxyacetyl)oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-2,5-dioxopentyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.

What is the SMILES notation for [5-[2-[[(2S)-2-(2-acetyloxyacetyl)oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-2,5-dioxopentyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?

The canonical SMILES for [5-[2-[[(2S)-2-(2-acetyloxyacetyl)oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-2,5-dioxopentyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is CCCCNc1cc(C(=O)OCC(=O)CCC(=O)OCC(=O)N(C[C@@H](COc2nsnc2N2CCOCC2)OC(=O)COC(C)=O)C(C)(C)C)cc(S(N)(=O)=O)c1Oc1ccccc1.

What is the InChIKey of [5-[2-[[(2S)-2-(2-acetyloxyacetyl)oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-2,5-dioxopentyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?

The InChIKey is VATPWOJIBAMPJN-HKBQPEDESA-N. The full InChI is InChI=1S/C41H54N6O15S2/c1-6-7-15-43-32-20-28(21-33(64(42,54)55)37(32)62-30-11-9-8-10-12-30)40(53)60-23-29(49)13-14-35(51)58-25-34(50)47(41(3,4)5)22-31(61-36(52)26-57-27(2)48)24-59-39-38(44-63-45-39)46-16-18-56-19-17-46/h8-12,20-21,31,43H,6-7,13-19,22-26H2,1-5H3,(H2,42,54,55)/t31-/m0/s1.

What are the key properties of [5-[2-[[(2S)-2-(2-acetyloxyacetyl)oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-2,5-dioxopentyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?

[5-[2-[[(2S)-2-(2-acetyloxyacetyl)oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-2,5-dioxopentyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate has a molecular weight of 935.04 g/mol, XLogP of 3.26, 24 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[[(2S)-2-(2-acetyloxyacetyl)oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-2,5-dioxopentyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 161247000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).