[4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate

C40H44N6O8S2 — CID 169287673

About [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate

[4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate (PubChem CID 169287673) has the molecular formula C40H44N6O8S2 and a molecular weight of 800.96 g/mol. Its IUPAC name is [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate.

Molecular Properties

• Compound Name: [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate
• PubChem CID: 169287673
• Molecular Formula: C40H44N6O8S2
• Molecular Weight: 800.96 g/mol
• Exact Mass: 800.27
• IUPAC Name: [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate
• SMILES: Cc1ccc(C(O)(C(=O)OC2CCC(N(C)CCCn3nnc4cc(CNC[C@H](O)c5ccc(O)c6[nH]c(=O)ccc56)c5c(c43)OCO5)CC2)c2cccs2)s1
• InChI: InChI=1S/C40H44N6O8S2/c1-23-6-14-33(56-23)40(51,32-5-3-18-55-32)39(50)54-26-9-7-25(8-10-26)45(2)16-4-17-46-36-29(43-44-46)19-24(37-38(36)53-22-52-37)20-41-21-31(48)27-11-13-30(47)35-28(27)12-15-34(49)42-35/h3,5-6,11-15,18-19,25-26,31,41,47-48,51H,4,7-10,16-17,20-22H2,1-2H3,(H,42,49)/t25?,26?,31-,40?/m0/s1
• InChIKey: FYYWKHFZJYSOCA-SVUOKSHUSA-N
• XLogP: 5.07
• TPSA: 184.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.96
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate?

The IUPAC name of [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate (CID 169287673) is [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate.

What is the SMILES notation for [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate?

The canonical SMILES for [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate is Cc1ccc(C(O)(C(=O)OC2CCC(N(C)CCCn3nnc4cc(CNC[C@H](O)c5ccc(O)c6[nH]c(=O)ccc56)c5c(c43)OCO5)CC2)c2cccs2)s1.

What is the InChIKey of [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate?

The InChIKey is FYYWKHFZJYSOCA-SVUOKSHUSA-N. The full InChI is InChI=1S/C40H44N6O8S2/c1-23-6-14-33(56-23)40(51,32-5-3-18-55-32)39(50)54-26-9-7-25(8-10-26)45(2)16-4-17-46-36-29(43-44-46)19-24(37-38(36)53-22-52-37)20-41-21-31(48)27-11-13-30(47)35-28(27)12-15-34(49)42-35/h3,5-6,11-15,18-19,25-26,31,41,47-48,51H,4,7-10,16-17,20-22H2,1-2H3,(H,42,49)/t25?,26?,31-,40?/m0/s1.

What are the key properties of [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate?

[4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate has a molecular weight of 800.96 g/mol, XLogP of 5.07, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate is sourced from PubChem (CID 169287673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).