(2R)-2-amino-1-[(3R,4R,5R)-3-[[(3R,4R,5S)-5-[(1R)-1-fluoropropyl]-4-hydroxypiperidin-3-yl]peroxymethyl]-4,5-dihydroxypiperidin-1-yl]-4-methylpentan-1-one

C20H38FN3O6 — CID 139513628

IUPAC(2R)-2-amino-1-[(3R,4R,5R)-3-[[(3R,4R,5S)-5-[(1R)-1-fluoropropyl]-4-hydroxypiperidin-3-yl]peroxymethyl]-4,5-dihydroxypiperidin-1-yl]-4-methylpentan-1-one
SMILESCC[C@@H](F)[C@H]1CNC[C@@H](OOC[C@H]2CN(C(=O)[C@H](N)CC(C)C)C[C@@H](O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C20H38FN3O6/c1-4-14(21)13-6-23-7-17(19(13)27)30-29-10-12-8-24(9-16(25)18(12)26)20(28)15(22)5-11(2)3/h11-19,23,25-27H,4-10,22H2,1-3H3/t12-,13-,14-,15-,16-,17-,18-,19-/m1/s1
InChIKeyZDEAJUFERXXPQQ-IMECAPTFSA-N
MW435.54 g/mol
LogP-0.81
Rot. Bonds9

About (2R)-2-amino-1-[(3R,4R,5R)-3-[[(3R,4R,5S)-5-[(1R)-1-fluoropropyl]-4-hydroxypiperidin-3-yl]peroxymethyl]-4,5-dihydroxypiperidin-1-yl]-4-methylpentan-1-one

(2R)-2-amino-1-[(3R,4R,5R)-3-[[(3R,4R,5S)-5-[(1R)-1-fluoropropyl]-4-hydroxypiperidin-3-yl]peroxymethyl]-4,5-dihydroxypiperidin-1-yl]-4-methylpentan-1-one (PubChem CID 139513628) has the molecular formula C20H38FN3O6 and a molecular weight of 435.54 g/mol. Its IUPAC name is (2R)-2-amino-1-[(3R,4R,5R)-3-[[(3R,4R,5S)-5-[(1R)-1-fluoropropyl]-4-hydroxypiperidin-3-yl]peroxymethyl]-4,5-dihydroxypiperidin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[(3R,4R,5R)-3-[[(3R,4R,5S)-5-[(1R)-1-fluoropropyl]-4-hydroxypiperidin-3-yl]peroxymethyl]-4,5-dihydroxypiperidin-1-yl]-4-methylpentan-1-one
PubChem CID139513628
Molecular FormulaC20H38FN3O6
Molecular Weight435.54 g/mol
Exact Mass435.27
IUPAC Name(2R)-2-amino-1-[(3R,4R,5R)-3-[[(3R,4R,5S)-5-[(1R)-1-fluoropropyl]-4-hydroxypiperidin-3-yl]peroxymethyl]-4,5-dihydroxypiperidin-1-yl]-4-methylpentan-1-one
SMILESCC[C@@H](F)[C@H]1CNC[C@@H](OOC[C@H]2CN(C(=O)[C@H](N)CC(C)C)C[C@@H](O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C20H38FN3O6/c1-4-14(21)13-6-23-7-17(19(13)27)30-29-10-12-8-24(9-16(25)18(12)26)20(28)15(22)5-11(2)3/h11-19,23,25-27H,4-10,22H2,1-3H3/t12-,13-,14-,15-,16-,17-,18-,19-/m1/s1
InChIKeyZDEAJUFERXXPQQ-IMECAPTFSA-N
XLogP-0.81
TPSA137.51 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 5-0.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (2R)-2-amino-1-[(3R,4R,5R)-3-[[(3R,4R,5S)-5-[(1R)-1-fluoropropyl]-4-hydroxypiperidin-3-yl]peroxymethyl]-4,5-dihydroxypiperidin-1-yl]-4-methylpentan-1-one with MolForge

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Related Compounds

(2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-4-methylpentan-1-one
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CID 107220584
2-amino-1-(3-ethyl-4-hydroxypyrrolidin-1-yl)propan-1-one
CID 131098043
2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylpentan-1-one
CID 102957127
(3R,4R,5S)-5-(fluoromethyl)piperidine-3,4-diol;(3R,4R,5S)-5-[(1S)-1-fluoropropyl]piperidine-3,4-diol;(3R,4R,5S)-5-[(1R)-1-fluoropropyl]piperidine-3,4-diol;hydrochloride
CID 159482477
(2R)-1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-methylpentan-1-one
CID 104903853
(2S)-2-amino-1-(3-ethylpyrrolidin-1-yl)-4-methylpentan-1-one
CID 103812979
(2R)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one
CID 107570937
(2R)-2-amino-1-[(2S)-2-ethyl-4-methylpyrrolidin-1-yl]-4-methylpentan-1-one
CID 143509162
(3S,4S)-1-[(2S)-2-amino-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 98540017
1-(2-amino-4-methylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720387
(2S)-2-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 64596670

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(3R,4R,5R)-3-[[(3R,4R,5S)-5-[(1R)-1-fluoropropyl]-4-hydroxypiperidin-3-yl]peroxymethyl]-4,5-dihydroxypiperidin-1-yl]-4-methylpentan-1-one?
The IUPAC name of (2R)-2-amino-1-[(3R,4R,5R)-3-[[(3R,4R,5S)-5-[(1R)-1-fluoropropyl]-4-hydroxypiperidin-3-yl]peroxymethyl]-4,5-dihydroxypiperidin-1-yl]-4-methylpentan-1-one (CID 139513628) is (2R)-2-amino-1-[(3R,4R,5R)-3-[[(3R,4R,5S)-5-[(1R)-1-fluoropropyl]-4-hydroxypiperidin-3-yl]peroxymethyl]-4,5-dihydroxypiperidin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[(3R,4R,5R)-3-[[(3R,4R,5S)-5-[(1R)-1-fluoropropyl]-4-hydroxypiperidin-3-yl]peroxymethyl]-4,5-dihydroxypiperidin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for (2R)-2-amino-1-[(3R,4R,5R)-3-[[(3R,4R,5S)-5-[(1R)-1-fluoropropyl]-4-hydroxypiperidin-3-yl]peroxymethyl]-4,5-dihydroxypiperidin-1-yl]-4-methylpentan-1-one is CC[C@@H](F)[C@H]1CNC[C@@H](OOC[C@H]2CN(C(=O)[C@H](N)CC(C)C)C[C@@H](O)[C@@H]2O)[C@@H]1O.
What is the InChIKey of (2R)-2-amino-1-[(3R,4R,5R)-3-[[(3R,4R,5S)-5-[(1R)-1-fluoropropyl]-4-hydroxypiperidin-3-yl]peroxymethyl]-4,5-dihydroxypiperidin-1-yl]-4-methylpentan-1-one?
The InChIKey is ZDEAJUFERXXPQQ-IMECAPTFSA-N. The full InChI is InChI=1S/C20H38FN3O6/c1-4-14(21)13-6-23-7-17(19(13)27)30-29-10-12-8-24(9-16(25)18(12)26)20(28)15(22)5-11(2)3/h11-19,23,25-27H,4-10,22H2,1-3H3/t12-,13-,14-,15-,16-,17-,18-,19-/m1/s1.
What are the key properties of (2R)-2-amino-1-[(3R,4R,5R)-3-[[(3R,4R,5S)-5-[(1R)-1-fluoropropyl]-4-hydroxypiperidin-3-yl]peroxymethyl]-4,5-dihydroxypiperidin-1-yl]-4-methylpentan-1-one?
(2R)-2-amino-1-[(3R,4R,5R)-3-[[(3R,4R,5S)-5-[(1R)-1-fluoropropyl]-4-hydroxypiperidin-3-yl]peroxymethyl]-4,5-dihydroxypiperidin-1-yl]-4-methylpentan-1-one has a molecular weight of 435.54 g/mol, XLogP of -0.81, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[(3R,4R,5R)-3-[[(3R,4R,5S)-5-[(1R)-1-fluoropropyl]-4-hydroxypiperidin-3-yl]peroxymethyl]-4,5-dihydroxypiperidin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 139513628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).