tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate

C21H27FN4O6 — CID 134356796

IUPACtert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1ccc(F)nc1)C(=O)COc1ccon1
InChIInChI=1S/C21H27FN4O6/c1-21(2,3)32-20(29)23-10-5-4-6-15(16(27)13-30-18-9-11-31-26-18)25-19(28)14-7-8-17(22)24-12-14/h7-9,11-12,15H,4-6,10,13H2,1-3H3,(H,23,29)(H,25,28)/t15-/m0/s1
InChIKeyDXUIJVJYVJSRMG-HNNXBMFYSA-N
MW450.47 g/mol
LogP2.65
Rot. Bonds11

About tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate

tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate (PubChem CID 134356796) has the molecular formula C21H27FN4O6 and a molecular weight of 450.47 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate
PubChem CID134356796
Molecular FormulaC21H27FN4O6
Molecular Weight450.47 g/mol
Exact Mass450.19
IUPAC Nametert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1ccc(F)nc1)C(=O)COc1ccon1
InChIInChI=1S/C21H27FN4O6/c1-21(2,3)32-20(29)23-10-5-4-6-15(16(27)13-30-18-9-11-31-26-18)25-19(28)14-7-8-17(22)24-12-14/h7-9,11-12,15H,4-6,10,13H2,1-3H3,(H,23,29)(H,25,28)/t15-/m0/s1
InChIKeyDXUIJVJYVJSRMG-HNNXBMFYSA-N
XLogP2.65
TPSA132.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate (CID 134356796) is tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1ccc(F)nc1)C(=O)COc1ccon1.
What is the InChIKey of tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate?
The InChIKey is DXUIJVJYVJSRMG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27FN4O6/c1-21(2,3)32-20(29)23-10-5-4-6-15(16(27)13-30-18-9-11-31-26-18)25-19(28)14-7-8-17(22)24-12-14/h7-9,11-12,15H,4-6,10,13H2,1-3H3,(H,23,29)(H,25,28)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate?
tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate has a molecular weight of 450.47 g/mol, XLogP of 2.65, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate is sourced from PubChem (CID 134356796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).