2-hydroxy-2-[3-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid

C40H44N4O8S2 — CID 71566284

About 2-hydroxy-2-[3-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid

2-hydroxy-2-[3-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid (PubChem CID 71566284) has the molecular formula C40H44N4O8S2 and a molecular weight of 772.95 g/mol. Its IUPAC name is 2-hydroxy-2-[3-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid.

Molecular Properties

• Compound Name: 2-hydroxy-2-[3-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid
• PubChem CID: 71566284
• Molecular Formula: C40H44N4O8S2
• Molecular Weight: 772.95 g/mol
• Exact Mass: 772.26
• IUPAC Name: 2-hydroxy-2-[3-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid
• SMILES: CN(CCCCn1c(=O)oc2cc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)ccc21)C1CCC(c2ccsc2C(O)(C(=O)O)c2cccs2)CC1
• InChI: InChI=1S/C40H44N4O8S2/c1-43(26-9-7-25(8-10-26)27-16-20-54-37(27)40(51,38(48)49)34-5-4-19-53-34)17-2-3-18-44-30-13-6-24(21-33(30)52-39(44)50)22-41-23-32(46)28-11-14-31(45)36-29(28)12-15-35(47)42-36/h4-6,11-16,19-21,25-26,32,41,45-46,51H,2-3,7-10,17-18,22-23H2,1H3,(H,42,47)(H,48,49)/t25?,26?,32-,40?/m0/s1
• InChIKey: NYNHGXBGBCQDCM-BYPPIYISSA-N
• XLogP: 5.85
• TPSA: 181.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	772.95
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	6
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 2-hydroxy-2-[3-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid?

The IUPAC name of 2-hydroxy-2-[3-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid (CID 71566284) is 2-hydroxy-2-[3-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid.

What is the SMILES notation for 2-hydroxy-2-[3-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid?

The canonical SMILES for 2-hydroxy-2-[3-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid is CN(CCCCn1c(=O)oc2cc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)ccc21)C1CCC(c2ccsc2C(O)(C(=O)O)c2cccs2)CC1.

What is the InChIKey of 2-hydroxy-2-[3-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid?

The InChIKey is NYNHGXBGBCQDCM-BYPPIYISSA-N. The full InChI is InChI=1S/C40H44N4O8S2/c1-43(26-9-7-25(8-10-26)27-16-20-54-37(27)40(51,38(48)49)34-5-4-19-53-34)17-2-3-18-44-30-13-6-24(21-33(30)52-39(44)50)22-41-23-32(46)28-11-14-31(45)36-29(28)12-15-35(47)42-36/h4-6,11-16,19-21,25-26,32,41,45-46,51H,2-3,7-10,17-18,22-23H2,1H3,(H,42,47)(H,48,49)/t25?,26?,32-,40?/m0/s1.

What are the key properties of 2-hydroxy-2-[3-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid?

2-hydroxy-2-[3-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid has a molecular weight of 772.95 g/mol, XLogP of 5.85, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-[3-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 71566284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).