(2S)-2-hydroxy-2-[3-[[4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetic acid

About (2S)-2-hydroxy-2-[3-[[4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetic acid

(2S)-2-hydroxy-2-[3-[[4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetic acid (PubChem CID 122455723) has the molecular formula C46H44N4O9 and a molecular weight of 796.88 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-[3-[[4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetic acid.

Molecular Properties

Compound Name	(2S)-2-hydroxy-2-[3-[[4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetic acid
PubChem CID	122455723
Molecular Formula	C46H44N4O9
Molecular Weight	796.88 g/mol
Exact Mass	796.31
IUPAC Name	(2S)-2-hydroxy-2-[3-[[4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetic acid
SMILES	O=C(c1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)N1CCN(C(=O)c2ccc(COc3cccc([C@](O)(C(=O)O)c4ccccc4)c3)cc2)CC1
InChI	InChI=1S/C46H44N4O9/c51-39-19-17-37(38-18-20-41(53)48-42(38)39)40(52)28-47-22-21-30-9-13-32(14-10-30)43(54)49-23-25-50(26-24-49)44(55)33-15-11-31(12-16-33)29-59-36-8-4-7-35(27-36)46(58,45(56)57)34-5-2-1-3-6-34/h1-20,27,40,47,51-52,58H,21-26,28-29H2,(H,48,53)(H,56,57)/t40-,46-/m0/s1
InChIKey	NNFGNSBIQBHEJS-QBPIONHWSA-N
XLogP	4.60
TPSA	192.73 Å²
H-Bond Donors	6
H-Bond Acceptors	9
Rotatable Bonds	14
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.88
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-[3-[[4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetic acid?

The IUPAC name of (2S)-2-hydroxy-2-[3-[[4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetic acid (CID 122455723) is (2S)-2-hydroxy-2-[3-[[4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetic acid.

What is the SMILES notation for (2S)-2-hydroxy-2-[3-[[4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetic acid?

The canonical SMILES for (2S)-2-hydroxy-2-[3-[[4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetic acid is O=C(c1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)N1CCN(C(=O)c2ccc(COc3cccc([C@](O)(C(=O)O)c4ccccc4)c3)cc2)CC1.

What is the InChIKey of (2S)-2-hydroxy-2-[3-[[4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetic acid?

The InChIKey is NNFGNSBIQBHEJS-QBPIONHWSA-N. The full InChI is InChI=1S/C46H44N4O9/c51-39-19-17-37(38-18-20-41(53)48-42(38)39)40(52)28-47-22-21-30-9-13-32(14-10-30)43(54)49-23-25-50(26-24-49)44(55)33-15-11-31(12-16-33)29-59-36-8-4-7-35(27-36)46(58,45(56)57)34-5-2-1-3-6-34/h1-20,27,40,47,51-52,58H,21-26,28-29H2,(H,48,53)(H,56,57)/t40-,46-/m0/s1.

What are the key properties of (2S)-2-hydroxy-2-[3-[[4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetic acid?

(2S)-2-hydroxy-2-[3-[[4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetic acid has a molecular weight of 796.88 g/mol, XLogP of 4.60, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-2-[3-[[4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetic acid is sourced from PubChem (CID 122455723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).