[(3R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxopiperidin-3-yl] tetradecanoate

C24H44N2O5 — CID 10813018

IUPAC[(3R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxopiperidin-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H]1CNC(=O)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H44N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(27)30-19-17-20(22(28)25-18-19)26-23(29)31-24(2,3)4/h19-20H,5-18H2,1-4H3,(H,25,28)(H,26,29)/t19-,20-/m1/s1
InChIKeyBKXVXKTXUVHRCZ-WOJBJXKFSA-N
MW440.63 g/mol
LogP5.01
Rot. Bonds14

About [(3R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxopiperidin-3-yl] tetradecanoate

[(3R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxopiperidin-3-yl] tetradecanoate (PubChem CID 10813018) has the molecular formula C24H44N2O5 and a molecular weight of 440.63 g/mol. Its IUPAC name is [(3R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxopiperidin-3-yl] tetradecanoate.

Molecular Properties

Compound Name[(3R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxopiperidin-3-yl] tetradecanoate
PubChem CID10813018
Molecular FormulaC24H44N2O5
Molecular Weight440.63 g/mol
Exact Mass440.33
IUPAC Name[(3R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxopiperidin-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H]1CNC(=O)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H44N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(27)30-19-17-20(22(28)25-18-19)26-23(29)31-24(2,3)4/h19-20H,5-18H2,1-4H3,(H,25,28)(H,26,29)/t19-,20-/m1/s1
InChIKeyBKXVXKTXUVHRCZ-WOJBJXKFSA-N
XLogP5.01
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxopiperidin-3-yl] acetate
CID 10754639
tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxodecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 14723809
tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoundecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 14723813
Nalpha-(2-oxo-5-pentyl-3-tetrahydrofuranyl)-Nepsilon-t-butoxycarbonyl-L-lysyl-L-proline t-butyl ester
CID 14819188
tert-butyl 2-[cyclopentyl-[(2S)-2-[(2-oxo-5-pentyloxolan-3-yl)amino]propanoyl]amino]acetate
CID 14819209
tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 15927691
Propan-2-yl 10-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]decanoate
CID 23387269
Propan-2-yl 10-[[6-(decanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]decanoate
CID 23387270
methyl (6S)-6-amino-7-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate
CID 57103236
methyl (2S,6R)-6-(formyloxymethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-2-carboxylate
CID 58357108
methyl (2S,6R)-6-(hydroxymethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-2-carboxylate
CID 58357137
tert-butyl N-(5-methoxy-2-oxopiperidin-3-yl)carbamate
CID 58670152

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxopiperidin-3-yl] tetradecanoate?
The IUPAC name of [(3R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxopiperidin-3-yl] tetradecanoate (CID 10813018) is [(3R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxopiperidin-3-yl] tetradecanoate.
What is the SMILES notation for [(3R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxopiperidin-3-yl] tetradecanoate?
The canonical SMILES for [(3R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxopiperidin-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H]1CNC(=O)[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of [(3R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxopiperidin-3-yl] tetradecanoate?
The InChIKey is BKXVXKTXUVHRCZ-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H44N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(27)30-19-17-20(22(28)25-18-19)26-23(29)31-24(2,3)4/h19-20H,5-18H2,1-4H3,(H,25,28)(H,26,29)/t19-,20-/m1/s1.
What are the key properties of [(3R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxopiperidin-3-yl] tetradecanoate?
[(3R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxopiperidin-3-yl] tetradecanoate has a molecular weight of 440.63 g/mol, XLogP of 5.01, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxopiperidin-3-yl] tetradecanoate is sourced from PubChem (CID 10813018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).