2-hydroxy-2-[3-[[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid

C42H39N3O9 — CID 122461837

IUPAC2-hydroxy-2-[3-[[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid
SMILESCOc1cc(C(=O)NCc2ccc(COc3cccc(C(O)(C(=O)O)c4ccccc4)c3)cc2)ccc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C42H39N3O9/c1-53-37-20-28(14-15-29(37)23-43-24-36(47)33-16-18-35(46)39-34(33)17-19-38(48)45-39)40(49)44-22-26-10-12-27(13-11-26)25-54-32-9-5-8-31(21-32)42(52,41(50)51)30-6-3-2-4-7-30/h2-21,36,43,46-47,52H,22-25H2,1H3,(H,44,49)(H,45,48)(H,50,51)
InChIKeyDWXVWHBLLRHKKS-UHFFFAOYSA-N
MW729.79 g/mol
LogP4.89
Rot. Bonds15

About 2-hydroxy-2-[3-[[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid

2-hydroxy-2-[3-[[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid (PubChem CID 122461837) has the molecular formula C42H39N3O9 and a molecular weight of 729.79 g/mol. Its IUPAC name is 2-hydroxy-2-[3-[[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[3-[[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid
PubChem CID122461837
Molecular FormulaC42H39N3O9
Molecular Weight729.79 g/mol
Exact Mass729.27
IUPAC Name2-hydroxy-2-[3-[[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid
SMILESCOc1cc(C(=O)NCc2ccc(COc3cccc(C(O)(C(=O)O)c4ccccc4)c3)cc2)ccc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C42H39N3O9/c1-53-37-20-28(14-15-29(37)23-43-24-36(47)33-16-18-35(46)39-34(33)17-19-38(48)45-39)40(49)44-22-26-10-12-27(13-11-26)25-54-32-9-5-8-31(21-32)42(52,41(50)51)30-6-3-2-4-7-30/h2-21,36,43,46-47,52H,22-25H2,1H3,(H,44,49)(H,45,48)(H,50,51)
InChIKeyDWXVWHBLLRHKKS-UHFFFAOYSA-N
XLogP4.89
TPSA190.44 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.79
LogP ≤ 54.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 2-hydroxy-2-[3-[[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-hydroxy-2-[3-[[4-[[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid
CID 122455604
(2S)-2-hydroxy-2-[3-[2-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
CID 175040340
2-hydroxy-2-[3-[6-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]pyridazin-3-yl]phenyl]-2-phenylacetic acid
CID 155433166
2-hydroxy-2-[3-[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]pyrimidin-2-yl]phenyl]-2-phenylacetic acid
CID 155433059
(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]propoxy]phenyl]-2-phenylacetate
CID 122455409
(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]propoxy]phenyl]-2-phenylacetate
CID 122461733
(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
[(S)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 90204029
(2S)-2-hydroxy-2-[3-[2-[[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]cyclohexyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
CID 122461797
2-hydroxy-2-[3-[[4-[6-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetic acid
CID 122455542
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
2-hydroxy-2-[3-[2-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid
CID 122455831

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[3-[[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid?
The IUPAC name of 2-hydroxy-2-[3-[[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid (CID 122461837) is 2-hydroxy-2-[3-[[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid.
What is the SMILES notation for 2-hydroxy-2-[3-[[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid?
The canonical SMILES for 2-hydroxy-2-[3-[[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid is COc1cc(C(=O)NCc2ccc(COc3cccc(C(O)(C(=O)O)c4ccccc4)c3)cc2)ccc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12.
What is the InChIKey of 2-hydroxy-2-[3-[[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid?
The InChIKey is DWXVWHBLLRHKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N3O9/c1-53-37-20-28(14-15-29(37)23-43-24-36(47)33-16-18-35(46)39-34(33)17-19-38(48)45-39)40(49)44-22-26-10-12-27(13-11-26)25-54-32-9-5-8-31(21-32)42(52,41(50)51)30-6-3-2-4-7-30/h2-21,36,43,46-47,52H,22-25H2,1H3,(H,44,49)(H,45,48)(H,50,51).
What are the key properties of 2-hydroxy-2-[3-[[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid?
2-hydroxy-2-[3-[[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid has a molecular weight of 729.79 g/mol, XLogP of 4.89, 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-[[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid is sourced from PubChem (CID 122461837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).