[(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate

C26H37NO5 — CID 24971294

IUPAC[(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate
SMILESC/C=C/CC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1ccccc1)NC=O
InChIInChI=1S/C26H37NO5/c1-3-5-7-12-16-22-24(32-25(22)29)18-21(15-9-6-4-2)31-26(30)23(27-19-28)17-20-13-10-8-11-14-20/h4,6,8,10-11,13-14,19,21-24H,3,5,7,9,12,15-18H2,1-2H3,(H,27,28)/b6-4+/t21-,22-,23-,24-/m0/s1
InChIKeyLIWIWSHTANOZLM-BRECWNGJSA-N
MW443.58 g/mol
LogP4.51
Rot. Bonds16

About [(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate

[(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate (PubChem CID 24971294) has the molecular formula C26H37NO5 and a molecular weight of 443.58 g/mol. Its IUPAC name is [(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate.

Molecular Properties

Compound Name[(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate
PubChem CID24971294
Molecular FormulaC26H37NO5
Molecular Weight443.58 g/mol
Exact Mass443.27
IUPAC Name[(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate
SMILESC/C=C/CC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1ccccc1)NC=O
InChIInChI=1S/C26H37NO5/c1-3-5-7-12-16-22-24(32-25(22)29)18-21(15-9-6-4-2)31-26(30)23(27-19-28)17-20-13-10-8-11-14-20/h4,6,8,10-11,13-14,19,21-24H,3,5,7,9,12,15-18H2,1-2H3,(H,27,28)/b6-4+/t21-,22-,23-,24-/m0/s1
InChIKeyLIWIWSHTANOZLM-BRECWNGJSA-N
XLogP4.51
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate?
The IUPAC name of [(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate (CID 24971294) is [(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate.
What is the SMILES notation for [(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate?
The canonical SMILES for [(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate is C/C=C/CC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1ccccc1)NC=O.
What is the InChIKey of [(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate?
The InChIKey is LIWIWSHTANOZLM-BRECWNGJSA-N. The full InChI is InChI=1S/C26H37NO5/c1-3-5-7-12-16-22-24(32-25(22)29)18-21(15-9-6-4-2)31-26(30)23(27-19-28)17-20-13-10-8-11-14-20/h4,6,8,10-11,13-14,19,21-24H,3,5,7,9,12,15-18H2,1-2H3,(H,27,28)/b6-4+/t21-,22-,23-,24-/m0/s1.
What are the key properties of [(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate?
[(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate has a molecular weight of 443.58 g/mol, XLogP of 4.51, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate is sourced from PubChem (CID 24971294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).