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

C47H44N4O9 — CID 122455542

IUPAC2-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
SMILESO=C(c1ccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)N1CC2(C1)CN(C(=O)c1ccc(COc3cccc(C(O)(C(=O)O)c4ccccc4)c3)cc1)C2
InChIInChI=1S/C47H44N4O9/c52-39-19-17-37(38-18-20-41(54)49-42(38)39)40(53)24-48-22-21-30-9-13-32(14-10-30)43(55)50-26-46(27-50)28-51(29-46)44(56)33-15-11-31(12-16-33)25-60-36-8-4-7-35(23-36)47(59,45(57)58)34-5-2-1-3-6-34/h1-20,23,40,48,52-53,59H,21-22,24-29H2,(H,49,54)(H,57,58)
InChIKeyOPSWLKUJOWOJKN-UHFFFAOYSA-N
MW808.89 g/mol
LogP4.60
Rot. Bonds14

About 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

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 (PubChem CID 122455542) has the molecular formula C47H44N4O9 and a molecular weight of 808.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID122455542
Molecular FormulaC47H44N4O9
Molecular Weight808.89 g/mol
Exact Mass808.31
IUPAC Name2-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
SMILESO=C(c1ccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)N1CC2(C1)CN(C(=O)c1ccc(COc3cccc(C(O)(C(=O)O)c4ccccc4)c3)cc1)C2
InChIInChI=1S/C47H44N4O9/c52-39-19-17-37(38-18-20-41(54)49-42(38)39)40(53)24-48-22-21-30-9-13-32(14-10-30)43(55)50-26-46(27-50)28-51(29-46)44(56)33-15-11-31(12-16-33)25-60-36-8-4-7-35(23-36)47(59,45(57)58)34-5-2-1-3-6-34/h1-20,23,40,48,52-53,59H,21-22,24-29H2,(H,49,54)(H,57,58)
InChIKeyOPSWLKUJOWOJKN-UHFFFAOYSA-N
XLogP4.60
TPSA192.73 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.89
LogP ≤ 54.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(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-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid
CID 122455535
(2S)-2-hydroxy-2-[3-[2-[[1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
CID 122455540
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
(2S)-2-hydroxy-2-[3-[2-[[(3S)-1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]pyrrolidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
CID 122455747
(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[[4-[7-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate
CID 122488338
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
2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,5-dihydropyrrol-3-yl]phenyl]-2-phenylacetic acid
CID 155433132
2-hydroxy-2-[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-2-phenylacetic acid
CID 175043855
(2S)-2-[3-[2-[ethyl-[2-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]ethyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetic acid
CID 122455526
2-hydroxy-2-[3-[2-[[(3R)-1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
CID 175042941

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(c1ccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)N1CC2(C1)CN(C(=O)c1ccc(COc3cccc(C(O)(C(=O)O)c4ccccc4)c3)cc1)C2.
What is the InChIKey of 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?
The InChIKey is OPSWLKUJOWOJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44N4O9/c52-39-19-17-37(38-18-20-41(54)49-42(38)39)40(53)24-48-22-21-30-9-13-32(14-10-30)43(55)50-26-46(27-50)28-51(29-46)44(56)33-15-11-31(12-16-33)25-60-36-8-4-7-35(23-36)47(59,45(57)58)34-5-2-1-3-6-34/h1-20,23,40,48,52-53,59H,21-22,24-29H2,(H,49,54)(H,57,58).
What are the key properties of 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?
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 has a molecular weight of 808.89 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 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 is sourced from PubChem (CID 122455542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).