[(1S)-1-amino-3-[1-oxo-2-(3-phenylpropyl)-3H-isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate

C23H29N2O5P — CID 131953745

IUPAC[(1S)-1-amino-3-[1-oxo-2-(3-phenylpropyl)-3H-isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESN[C@@]1(COP(=O)(O)O)CCC(c2ccc3c(c2)CN(CCCc2ccccc2)C3=O)C1
InChIInChI=1S/C23H29N2O5P/c24-23(16-30-31(27,28)29)11-10-19(14-23)18-8-9-21-20(13-18)15-25(22(21)26)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-9,13,19H,4,7,10-12,14-16,24H2,(H2,27,28,29)/t19?,23-/m0/s1
InChIKeyUWFNXHUJMHYRMZ-BVHINDKJSA-N
MW444.47 g/mol
LogP3.35
Rot. Bonds8

About [(1S)-1-amino-3-[1-oxo-2-(3-phenylpropyl)-3H-isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate

[(1S)-1-amino-3-[1-oxo-2-(3-phenylpropyl)-3H-isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 131953745) has the molecular formula C23H29N2O5P and a molecular weight of 444.47 g/mol. Its IUPAC name is [(1S)-1-amino-3-[1-oxo-2-(3-phenylpropyl)-3H-isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1S)-1-amino-3-[1-oxo-2-(3-phenylpropyl)-3H-isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID131953745
Molecular FormulaC23H29N2O5P
Molecular Weight444.47 g/mol
Exact Mass444.18
IUPAC Name[(1S)-1-amino-3-[1-oxo-2-(3-phenylpropyl)-3H-isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESN[C@@]1(COP(=O)(O)O)CCC(c2ccc3c(c2)CN(CCCc2ccccc2)C3=O)C1
InChIInChI=1S/C23H29N2O5P/c24-23(16-30-31(27,28)29)11-10-19(14-23)18-8-9-21-20(13-18)15-25(22(21)26)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-9,13,19H,4,7,10-12,14-16,24H2,(H2,27,28,29)/t19?,23-/m0/s1
InChIKeyUWFNXHUJMHYRMZ-BVHINDKJSA-N
XLogP3.35
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S)-1-amino-3-(2-hexyl-1-oxo-3,4-dihydroisoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate
CID 131953568
[(1R,3R)-1-amino-3-(2-hexyl-1-oxo-3,4-dihydroisoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate
CID 131953569
[(1R)-1-amino-3-[1-oxo-2-(3-phenylpropyl)-3H-isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate
CID 131953746
[1-Amino-3-[3,3-dimethyl-1-oxo-2-(3-phenylpropyl)isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate
CID 131953747
US10166249, Example 416
CID 138106696
US10166249, Example 613
CID 138106765
US10166249, Example 614
CID 138106766
US10166249, Example 615
CID 138106767
[(2S)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate
CID 11225860
[(2R)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate
CID 11432083
N-cyclopropyl-3-[2-[1-(hydroxymethyl)cyclopentyl]-1-oxo-3H-isoindol-5-yl]-4-methylbenzamide
CID 15986416
Phosphoric acid mono-[(R/S)-2-hydroxymethyl-4-(4-octyl-phenyl)-2-(1-oxo-1,3-dihydro-isoindol-2-yl)-butyl]ester
CID 57673909

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-amino-3-[1-oxo-2-(3-phenylpropyl)-3H-isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1S)-1-amino-3-[1-oxo-2-(3-phenylpropyl)-3H-isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate (CID 131953745) is [(1S)-1-amino-3-[1-oxo-2-(3-phenylpropyl)-3H-isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1S)-1-amino-3-[1-oxo-2-(3-phenylpropyl)-3H-isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1S)-1-amino-3-[1-oxo-2-(3-phenylpropyl)-3H-isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate is N[C@@]1(COP(=O)(O)O)CCC(c2ccc3c(c2)CN(CCCc2ccccc2)C3=O)C1.
What is the InChIKey of [(1S)-1-amino-3-[1-oxo-2-(3-phenylpropyl)-3H-isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is UWFNXHUJMHYRMZ-BVHINDKJSA-N. The full InChI is InChI=1S/C23H29N2O5P/c24-23(16-30-31(27,28)29)11-10-19(14-23)18-8-9-21-20(13-18)15-25(22(21)26)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-9,13,19H,4,7,10-12,14-16,24H2,(H2,27,28,29)/t19?,23-/m0/s1.
What are the key properties of [(1S)-1-amino-3-[1-oxo-2-(3-phenylpropyl)-3H-isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate?
[(1S)-1-amino-3-[1-oxo-2-(3-phenylpropyl)-3H-isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 444.47 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-amino-3-[1-oxo-2-(3-phenylpropyl)-3H-isoindol-5-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 131953745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).