2-[(2S,5R,6R)-5-(cyclopentylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

C21H30FN3O4 — CID 54639418

IUPAC2-[(2S,5R,6R)-5-(cyclopentylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(C[C@@H]1CC[C@@H](NC(=O)NC2CCCC2)[C@H](CO)O1)NCc1ccc(F)cc1
InChIInChI=1S/C21H30FN3O4/c22-15-7-5-14(6-8-15)12-23-20(27)11-17-9-10-18(19(13-26)29-17)25-21(28)24-16-3-1-2-4-16/h5-8,16-19,26H,1-4,9-13H2,(H,23,27)(H2,24,25,28)/t17-,18+,19-/m0/s1
InChIKeyYXHXOQQNNYPEQC-OTWHNJEPSA-N
MW407.49 g/mol
LogP1.98
Rot. Bonds7

About 2-[(2S,5R,6R)-5-(cyclopentylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[(2S,5R,6R)-5-(cyclopentylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 54639418) has the molecular formula C21H30FN3O4 and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-[(2S,5R,6R)-5-(cyclopentylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S,5R,6R)-5-(cyclopentylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID54639418
Molecular FormulaC21H30FN3O4
Molecular Weight407.49 g/mol
Exact Mass407.22
IUPAC Name2-[(2S,5R,6R)-5-(cyclopentylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(C[C@@H]1CC[C@@H](NC(=O)NC2CCCC2)[C@H](CO)O1)NCc1ccc(F)cc1
InChIInChI=1S/C21H30FN3O4/c22-15-7-5-14(6-8-15)12-23-20(27)11-17-9-10-18(19(13-26)29-17)25-21(28)24-16-3-1-2-4-16/h5-8,16-19,26H,1-4,9-13H2,(H,23,27)(H2,24,25,28)/t17-,18+,19-/m0/s1
InChIKeyYXHXOQQNNYPEQC-OTWHNJEPSA-N
XLogP1.98
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,6R)-5-(cyclopentylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(2S,5R,6R)-5-(cyclopentylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 54639418) is 2-[(2S,5R,6R)-5-(cyclopentylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2S,5R,6R)-5-(cyclopentylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(2S,5R,6R)-5-(cyclopentylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is O=C(C[C@@H]1CC[C@@H](NC(=O)NC2CCCC2)[C@H](CO)O1)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(2S,5R,6R)-5-(cyclopentylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is YXHXOQQNNYPEQC-OTWHNJEPSA-N. The full InChI is InChI=1S/C21H30FN3O4/c22-15-7-5-14(6-8-15)12-23-20(27)11-17-9-10-18(19(13-26)29-17)25-21(28)24-16-3-1-2-4-16/h5-8,16-19,26H,1-4,9-13H2,(H,23,27)(H2,24,25,28)/t17-,18+,19-/m0/s1.
What are the key properties of 2-[(2S,5R,6R)-5-(cyclopentylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(2S,5R,6R)-5-(cyclopentylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 407.49 g/mol, XLogP of 1.98, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,6R)-5-(cyclopentylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 54639418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).