4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid

C24H30N2O6 — CID 26742263

IUPAC4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid
SMILESCOCCOc1ccc(C(=O)N[C@@H]2CN(Cc3ccc(C(=O)O)cc3)CCC[C@H]2O)cc1
InChIInChI=1S/C24H30N2O6/c1-31-13-14-32-20-10-8-18(9-11-20)23(28)25-21-16-26(12-2-3-22(21)27)15-17-4-6-19(7-5-17)24(29)30/h4-11,21-22,27H,2-3,12-16H2,1H3,(H,25,28)(H,29,30)/t21-,22-/m1/s1
InChIKeyVLSKUVITVGRLCT-FGZHOGPDSA-N
MW442.51 g/mol
LogP2.17
Rot. Bonds9

About 4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid

4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid (PubChem CID 26742263) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is 4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid
PubChem CID26742263
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid
SMILESCOCCOc1ccc(C(=O)N[C@@H]2CN(Cc3ccc(C(=O)O)cc3)CCC[C@H]2O)cc1
InChIInChI=1S/C24H30N2O6/c1-31-13-14-32-20-10-8-18(9-11-20)23(28)25-21-16-26(12-2-3-22(21)27)15-17-4-6-19(7-5-17)24(29)30/h4-11,21-22,27H,2-3,12-16H2,1H3,(H,25,28)(H,29,30)/t21-,22-/m1/s1
InChIKeyVLSKUVITVGRLCT-FGZHOGPDSA-N
XLogP2.17
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-hydroxy-N-[4-hydroxy-1-[(4-methoxyphenyl)methyl]azepan-3-yl]benzamide
CID 74505449
N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide
CID 10836395
N-(1-benzyl-4-hydroxyazepan-3-yl)-4-[(4-fluorophenyl)methoxy]benzamide
CID 74418879
4-(2-amino-2-oxoethoxy)-N-[1-[(4-fluorophenyl)methyl]-4-hydroxyazepan-3-yl]benzamide
CID 74505277
N-[(3R,4R)-4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]-4-phenylmethoxybenzamide
CID 26741961
N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-methoxyethoxy)benzamide
CID 26742217
4-(2-amino-2-oxoethoxy)-N-[4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]benzamide
CID 74505286
N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxyazepan-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 163125745
N-(1-benzylpiperidin-4-yl)-4-(2-methoxyethoxy)benzamide
CID 17176539
4-[[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]methoxy]benzoic acid
CID 22116078
N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 45360401
N-[(3R,4R)-1-(cyclopropylmethyl)-4-hydroxyazepan-3-yl]-4-[(4-fluorophenyl)methoxy]benzamide
CID 26742059

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid (CID 26742263) is 4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid is COCCOc1ccc(C(=O)N[C@@H]2CN(Cc3ccc(C(=O)O)cc3)CCC[C@H]2O)cc1.
What is the InChIKey of 4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid?
The InChIKey is VLSKUVITVGRLCT-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-31-13-14-32-20-10-8-18(9-11-20)23(28)25-21-16-26(12-2-3-22(21)27)15-17-4-6-19(7-5-17)24(29)30/h4-11,21-22,27H,2-3,12-16H2,1H3,(H,25,28)(H,29,30)/t21-,22-/m1/s1.
What are the key properties of 4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid?
4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid has a molecular weight of 442.51 g/mol, XLogP of 2.17, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid is sourced from PubChem (CID 26742263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).