[(E,2S)-6-(4-fluorophenyl)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-4-methylpentanoate

C28H40FNO5 — CID 24971289

IUPAC[(E,2S)-6-(4-fluorophenyl)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-4-methylpentanoate
SMILESCCCCCC[C@@H]1C(=O)O[C@H]1C[C@H](CC/C=C/c1ccc(F)cc1)OC(=O)[C@H](CC(C)C)NC=O
InChIInChI=1S/C28H40FNO5/c1-4-5-6-7-12-24-26(35-27(24)32)18-23(34-28(33)25(30-19-31)17-20(2)3)11-9-8-10-21-13-15-22(29)16-14-21/h8,10,13-16,19-20,23-26H,4-7,9,11-12,17-18H2,1-3H3,(H,30,31)/b10-8+/t23-,24-,25-,26-/m0/s1
InChIKeyBUVYSEOZWGZBMQ-GBEQIWDXSA-N
MW489.63 g/mol
LogP5.59
Rot. Bonds17

About [(E,2S)-6-(4-fluorophenyl)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-4-methylpentanoate

[(E,2S)-6-(4-fluorophenyl)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-4-methylpentanoate (PubChem CID 24971289) has the molecular formula C28H40FNO5 and a molecular weight of 489.63 g/mol. Its IUPAC name is [(E,2S)-6-(4-fluorophenyl)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-4-methylpentanoate.

Molecular Properties

Compound Name[(E,2S)-6-(4-fluorophenyl)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-4-methylpentanoate
PubChem CID24971289
Molecular FormulaC28H40FNO5
Molecular Weight489.63 g/mol
Exact Mass489.29
IUPAC Name[(E,2S)-6-(4-fluorophenyl)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-4-methylpentanoate
SMILESCCCCCC[C@@H]1C(=O)O[C@H]1C[C@H](CC/C=C/c1ccc(F)cc1)OC(=O)[C@H](CC(C)C)NC=O
InChIInChI=1S/C28H40FNO5/c1-4-5-6-7-12-24-26(35-27(24)32)18-23(34-28(33)25(30-19-31)17-20(2)3)11-9-8-10-21-13-15-22(29)16-14-21/h8,10,13-16,19-20,23-26H,4-7,9,11-12,17-18H2,1-3H3,(H,30,31)/b10-8+/t23-,24-,25-,26-/m0/s1
InChIKeyBUVYSEOZWGZBMQ-GBEQIWDXSA-N
XLogP5.59
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.63
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl (2S)-2-formamido-3-phenylpropanoate
CID 24971285
(2S,5E)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridec-5-en-2-yl (2S)-2-formamido-3-phenylpropanoate
CID 24971287
(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-3-phenylpropanoate
CID 24971293
(2S,5E)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl (2S)-2-formamido-3-phenylpropanoate
CID 24971294
N-[(2S,3R)-2-Methyl-4-oxooxetane-3-yl]carbamic acid 5-phenylpentyl ester
CID 57523549
6-phenylhexan-2-yl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 73291826
(2-methyl-7-phenylheptan-3-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 73291828
5-phenylpentyl-N-[(2S,3S)-2-methyl-4-oxo-oxetan-3-yl]-carbamate
CID 73294307
5-phenylpentyl-N-[(2R,3R)-2-methyl-4-oxo-oxetan-3-yl]-carbamate
CID 73294308
5-phenylpentyl-N-[(2S*,3R*)-2-isopropyl-4-oxo-oxetan-3-yl]-carbamate
CID 86700009
5-phenylpentyl-N-[(2S*,3R*)-2-tert-butyl-4-oxo-oxetan-3-yl]-carbamate
CID 86700028
5-(4-fluorophenyl)pentyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 89586857

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-6-(4-fluorophenyl)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-4-methylpentanoate?
The IUPAC name of [(E,2S)-6-(4-fluorophenyl)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-4-methylpentanoate (CID 24971289) is [(E,2S)-6-(4-fluorophenyl)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-4-methylpentanoate.
What is the SMILES notation for [(E,2S)-6-(4-fluorophenyl)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-4-methylpentanoate?
The canonical SMILES for [(E,2S)-6-(4-fluorophenyl)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-4-methylpentanoate is CCCCCC[C@@H]1C(=O)O[C@H]1C[C@H](CC/C=C/c1ccc(F)cc1)OC(=O)[C@H](CC(C)C)NC=O.
What is the InChIKey of [(E,2S)-6-(4-fluorophenyl)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-4-methylpentanoate?
The InChIKey is BUVYSEOZWGZBMQ-GBEQIWDXSA-N. The full InChI is InChI=1S/C28H40FNO5/c1-4-5-6-7-12-24-26(35-27(24)32)18-23(34-28(33)25(30-19-31)17-20(2)3)11-9-8-10-21-13-15-22(29)16-14-21/h8,10,13-16,19-20,23-26H,4-7,9,11-12,17-18H2,1-3H3,(H,30,31)/b10-8+/t23-,24-,25-,26-/m0/s1.
What are the key properties of [(E,2S)-6-(4-fluorophenyl)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-4-methylpentanoate?
[(E,2S)-6-(4-fluorophenyl)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-4-methylpentanoate has a molecular weight of 489.63 g/mol, XLogP of 5.59, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-6-(4-fluorophenyl)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-4-methylpentanoate is sourced from PubChem (CID 24971289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).