[4-[2-[[2-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C40H46N4O8S2 — CID 71566170

About [4-[2-[[2-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[4-[2-[[2-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 71566170) has the molecular formula C40H46N4O8S2 and a molecular weight of 774.96 g/mol. Its IUPAC name is [4-[2-[[2-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

• Compound Name: [4-[2-[[2-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• PubChem CID: 71566170
• Molecular Formula: C40H46N4O8S2
• Molecular Weight: 774.96 g/mol
• Exact Mass: 774.28
• IUPAC Name: [4-[2-[[2-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• SMILES: CC(Cc1ccc(OCC(=O)NCCNC2CCC(OC(=O)C(O)(c3cccs3)c3cccs3)CC2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C40H46N4O8S2/c1-25(43-23-33(46)30-14-16-32(45)38-31(30)15-17-36(47)44-38)22-26-6-10-28(11-7-26)51-24-37(48)42-19-18-41-27-8-12-29(13-9-27)52-39(49)40(50,34-4-2-20-53-34)35-5-3-21-54-35/h2-7,10-11,14-17,20-21,25,27,29,33,41,43,45-46,50H,8-9,12-13,18-19,22-24H2,1H3,(H,42,48)(H,44,47)/t25?,27?,29?,33-/m0/s1
• InChIKey: KLPDYSZBSHOUAD-SZKLKKCZSA-N
• XLogP: 4.49
• TPSA: 182.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.96
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The IUPAC name of [4-[2-[[2-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 71566170) is [4-[2-[[2-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

What is the SMILES notation for [4-[2-[[2-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The canonical SMILES for [4-[2-[[2-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is CC(Cc1ccc(OCC(=O)NCCNC2CCC(OC(=O)C(O)(c3cccs3)c3cccs3)CC2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of [4-[2-[[2-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The InChIKey is KLPDYSZBSHOUAD-SZKLKKCZSA-N. The full InChI is InChI=1S/C40H46N4O8S2/c1-25(43-23-33(46)30-14-16-32(45)38-31(30)15-17-36(47)44-38)22-26-6-10-28(11-7-26)51-24-37(48)42-19-18-41-27-8-12-29(13-9-27)52-39(49)40(50,34-4-2-20-53-34)35-5-3-21-54-35/h2-7,10-11,14-17,20-21,25,27,29,33,41,43,45-46,50H,8-9,12-13,18-19,22-24H2,1H3,(H,42,48)(H,44,47)/t25?,27?,29?,33-/m0/s1.

What are the key properties of [4-[2-[[2-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

[4-[2-[[2-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 774.96 g/mol, XLogP of 4.49, 17 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[2-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 71566170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).