2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethyl]benzoic acid

C28H29FN2O5 — CID 110160261

IUPAC2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethyl]benzoic acid
SMILESCN(Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2F)C[C@H]1NC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C28H29FN2O5/c1-31(17-18-9-3-2-4-10-18)26-22(16-24(27(26)33)36-23-14-8-7-13-21(23)29)30-25(32)15-19-11-5-6-12-20(19)28(34)35/h2-14,22,24,26-27,33H,15-17H2,1H3,(H,30,32)(H,34,35)/t22-,24-,26+,27+/m1/s1
InChIKeyUGLCYHUEZBLMMY-CIOIWQPASA-N
MW492.55 g/mol
LogP3.26
Rot. Bonds9

About 2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethyl]benzoic acid

2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethyl]benzoic acid (PubChem CID 110160261) has the molecular formula C28H29FN2O5 and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethyl]benzoic acid
PubChem CID110160261
Molecular FormulaC28H29FN2O5
Molecular Weight492.55 g/mol
Exact Mass492.21
IUPAC Name2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethyl]benzoic acid
SMILESCN(Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2F)C[C@H]1NC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C28H29FN2O5/c1-31(17-18-9-3-2-4-10-18)26-22(16-24(27(26)33)36-23-14-8-7-13-21(23)29)30-25(32)15-19-11-5-6-12-20(19)28(34)35/h2-14,22,24,26-27,33H,15-17H2,1H3,(H,30,32)(H,34,35)/t22-,24-,26+,27+/m1/s1
InChIKeyUGLCYHUEZBLMMY-CIOIWQPASA-N
XLogP3.26
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethyl]benzoic acid (CID 110160261) is 2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethyl]benzoic acid is CN(Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2F)C[C@H]1NC(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is UGLCYHUEZBLMMY-CIOIWQPASA-N. The full InChI is InChI=1S/C28H29FN2O5/c1-31(17-18-9-3-2-4-10-18)26-22(16-24(27(26)33)36-23-14-8-7-13-21(23)29)30-25(32)15-19-11-5-6-12-20(19)28(34)35/h2-14,22,24,26-27,33H,15-17H2,1H3,(H,30,32)(H,34,35)/t22-,24-,26+,27+/m1/s1.
What are the key properties of 2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethyl]benzoic acid?
2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 492.55 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 110160261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).