2-hydroxy-2-[3-[2-[[3-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-(trifluoromethoxy)benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid

C40H37F3N4O10 — CID 122461848

About 2-hydroxy-2-[3-[2-[[3-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-(trifluoromethoxy)benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid

2-hydroxy-2-[3-[2-[[3-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-(trifluoromethoxy)benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid (PubChem CID 122461848) has the molecular formula C40H37F3N4O10 and a molecular weight of 790.75 g/mol. Its IUPAC name is 2-hydroxy-2-[3-[2-[[3-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-(trifluoromethoxy)benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-hydroxy-2-[3-[2-[[3-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-(trifluoromethoxy)benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
• PubChem CID: 122461848
• Molecular Formula: C40H37F3N4O10
• Molecular Weight: 790.75 g/mol
• Exact Mass: 790.25
• IUPAC Name: 2-hydroxy-2-[3-[2-[[3-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-(trifluoromethoxy)benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
• SMILES: O=C(COc1cccc(C(O)(C(=O)O)c2ccccc2)c1)NC1CC(NC(=O)c2ccc(CNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)c(OC(F)(F)F)c2)C1
• InChI: InChI=1S/C40H37F3N4O10/c41-40(42,43)57-33-15-22(9-10-23(33)19-44-20-32(49)29-11-13-31(48)36-30(29)12-14-34(50)47-36)37(52)46-27-17-26(18-27)45-35(51)21-56-28-8-4-7-25(16-28)39(55,38(53)54)24-5-2-1-3-6-24/h1-16,26-27,32,44,48-49,55H,17-21H2,(H,45,51)(H,46,52)(H,47,50)(H,53,54)
• InChIKey: FTAKMTFZAPDXQE-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 219.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.75
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[3-[2-[[3-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-(trifluoromethoxy)benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid?

The IUPAC name of 2-hydroxy-2-[3-[2-[[3-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-(trifluoromethoxy)benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid (CID 122461848) is 2-hydroxy-2-[3-[2-[[3-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-(trifluoromethoxy)benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid.

What is the SMILES notation for 2-hydroxy-2-[3-[2-[[3-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-(trifluoromethoxy)benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid?

The canonical SMILES for 2-hydroxy-2-[3-[2-[[3-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-(trifluoromethoxy)benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid is O=C(COc1cccc(C(O)(C(=O)O)c2ccccc2)c1)NC1CC(NC(=O)c2ccc(CNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)c(OC(F)(F)F)c2)C1.

What is the InChIKey of 2-hydroxy-2-[3-[2-[[3-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-(trifluoromethoxy)benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid?

The InChIKey is FTAKMTFZAPDXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37F3N4O10/c41-40(42,43)57-33-15-22(9-10-23(33)19-44-20-32(49)29-11-13-31(48)36-30(29)12-14-34(50)47-36)37(52)46-27-17-26(18-27)45-35(51)21-56-28-8-4-7-25(16-28)39(55,38(53)54)24-5-2-1-3-6-24/h1-16,26-27,32,44,48-49,55H,17-21H2,(H,45,51)(H,46,52)(H,47,50)(H,53,54).

What are the key properties of 2-hydroxy-2-[3-[2-[[3-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-(trifluoromethoxy)benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid?

2-hydroxy-2-[3-[2-[[3-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-(trifluoromethoxy)benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid has a molecular weight of 790.75 g/mol, XLogP of 3.73, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-[3-[2-[[3-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-(trifluoromethoxy)benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid is sourced from PubChem (CID 122461848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).