6-[[3-[(2S)-1-cyclopentylpropan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid

C25H32N2O6 — CID 54583686

IUPAC6-[[3-[(2S)-1-cyclopentylpropan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid
SMILESCOC[C@H](C)Oc1cc(O[C@@H](C)CC2CCCC2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIInChI=1S/C25H32N2O6/c1-16(10-18-6-4-5-7-18)32-21-11-20(12-22(13-21)33-17(2)15-31-3)24(28)27-23-9-8-19(14-26-23)25(29)30/h8-9,11-14,16-18H,4-7,10,15H2,1-3H3,(H,29,30)(H,26,27,28)/t16-,17-/m0/s1
InChIKeyXYTCRVIXTVTNCT-IRXDYDNUSA-N
MW456.54 g/mol
LogP4.79
Rot. Bonds11

About 6-[[3-[(2S)-1-cyclopentylpropan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid

6-[[3-[(2S)-1-cyclopentylpropan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid (PubChem CID 54583686) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is 6-[[3-[(2S)-1-cyclopentylpropan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[3-[(2S)-1-cyclopentylpropan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid
PubChem CID54583686
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name6-[[3-[(2S)-1-cyclopentylpropan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid
SMILESCOC[C@H](C)Oc1cc(O[C@@H](C)CC2CCCC2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIInChI=1S/C25H32N2O6/c1-16(10-18-6-4-5-7-18)32-21-11-20(12-22(13-21)33-17(2)15-31-3)24(28)27-23-9-8-19(14-26-23)25(29)30/h8-9,11-14,16-18H,4-7,10,15H2,1-3H3,(H,29,30)(H,26,27,28)/t16-,17-/m0/s1
InChIKeyXYTCRVIXTVTNCT-IRXDYDNUSA-N
XLogP4.79
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[(2S)-1-cyclopentylpropan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[3-[(2S)-1-cyclopentylpropan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid (CID 54583686) is 6-[[3-[(2S)-1-cyclopentylpropan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[3-[(2S)-1-cyclopentylpropan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[3-[(2S)-1-cyclopentylpropan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid is COC[C@H](C)Oc1cc(O[C@@H](C)CC2CCCC2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1.
What is the InChIKey of 6-[[3-[(2S)-1-cyclopentylpropan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is XYTCRVIXTVTNCT-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-16(10-18-6-4-5-7-18)32-21-11-20(12-22(13-21)33-17(2)15-31-3)24(28)27-23-9-8-19(14-26-23)25(29)30/h8-9,11-14,16-18H,4-7,10,15H2,1-3H3,(H,29,30)(H,26,27,28)/t16-,17-/m0/s1.
What are the key properties of 6-[[3-[(2S)-1-cyclopentylpropan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid?
6-[[3-[(2S)-1-cyclopentylpropan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 456.54 g/mol, XLogP of 4.79, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[(2S)-1-cyclopentylpropan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 54583686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).