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

C42H44N4O9 — CID 122461846

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

2-hydroxy-2-[3-[2-[[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methylamino]-2-oxoethoxy]phenyl]-2-phenylacetic acid (PubChem CID 122461846) has the molecular formula C42H44N4O9 and a molecular weight of 748.83 g/mol. Its IUPAC name is 2-hydroxy-2-[3-[2-[[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methylamino]-2-oxoethoxy]phenyl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-hydroxy-2-[3-[2-[[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methylamino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
• PubChem CID: 122461846
• Molecular Formula: C42H44N4O9
• Molecular Weight: 748.83 g/mol
• Exact Mass: 748.31
• IUPAC Name: 2-hydroxy-2-[3-[2-[[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methylamino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
• SMILES: O=C(COc1cccc(C(O)(C(=O)O)c2ccccc2)c1)NCC1CCN(C(=O)c2ccc(CCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)CC1
• InChI: InChI=1S/C42H44N4O9/c47-35-15-13-33(34-14-16-37(49)45-39(34)35)36(48)25-43-20-17-27-9-11-29(12-10-27)40(51)46-21-18-28(19-22-46)24-44-38(50)26-55-32-8-4-7-31(23-32)42(54,41(52)53)30-5-2-1-3-6-30/h1-16,23,28,36,43,47-48,54H,17-22,24-26H2,(H,44,50)(H,45,49)(H,52,53)
• InChIKey: HPYMYYCSOFSHMV-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 201.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.83
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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-[2-[[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methylamino]-2-oxoethoxy]phenyl]-2-phenylacetic acid?

The IUPAC name of 2-hydroxy-2-[3-[2-[[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methylamino]-2-oxoethoxy]phenyl]-2-phenylacetic acid (CID 122461846) is 2-hydroxy-2-[3-[2-[[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methylamino]-2-oxoethoxy]phenyl]-2-phenylacetic acid.

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

The canonical SMILES for 2-hydroxy-2-[3-[2-[[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methylamino]-2-oxoethoxy]phenyl]-2-phenylacetic acid is O=C(COc1cccc(C(O)(C(=O)O)c2ccccc2)c1)NCC1CCN(C(=O)c2ccc(CCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)CC1.

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

The InChIKey is HPYMYYCSOFSHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N4O9/c47-35-15-13-33(34-14-16-37(49)45-39(34)35)36(48)25-43-20-17-27-9-11-29(12-10-27)40(51)46-21-18-28(19-22-46)24-44-38(50)26-55-32-8-4-7-31(23-32)42(54,41(52)53)30-5-2-1-3-6-30/h1-16,23,28,36,43,47-48,54H,17-22,24-26H2,(H,44,50)(H,45,49)(H,52,53).

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

2-hydroxy-2-[3-[2-[[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methylamino]-2-oxoethoxy]phenyl]-2-phenylacetic acid has a molecular weight of 748.83 g/mol, XLogP of 3.47, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-[3-[2-[[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methylamino]-2-oxoethoxy]phenyl]-2-phenylacetic acid is sourced from PubChem (CID 122461846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).