[5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate

C26H33F2NO5S — CID 122598126

IUPAC[5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate
SMILESCOC(=O)Oc1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2CC[C@@H](O)CCCCc2ccccc2)s1
InChIInChI=1S/C26H33F2NO5S/c1-33-25(32)34-23-16-15-22(35-23)12-7-17-29-20(18-26(27,28)24(29)31)13-14-21(30)11-6-5-10-19-8-3-2-4-9-19/h2-4,8-9,15-16,20-21,30H,5-7,10-14,17-18H2,1H3/t20-,21-/m0/s1
InChIKeyOXJXVENZTMUGCC-SFTDATJTSA-N
MW509.62 g/mol
LogP5.62
Rot. Bonds13

About [5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate

[5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate (PubChem CID 122598126) has the molecular formula C26H33F2NO5S and a molecular weight of 509.62 g/mol. Its IUPAC name is [5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate.

Molecular Properties

Compound Name[5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate
PubChem CID122598126
Molecular FormulaC26H33F2NO5S
Molecular Weight509.62 g/mol
Exact Mass509.20
IUPAC Name[5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate
SMILESCOC(=O)Oc1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2CC[C@@H](O)CCCCc2ccccc2)s1
InChIInChI=1S/C26H33F2NO5S/c1-33-25(32)34-23-16-15-22(35-23)12-7-17-29-20(18-26(27,28)24(29)31)13-14-21(30)11-6-5-10-19-8-3-2-4-9-19/h2-4,8-9,15-16,20-21,30H,5-7,10-14,17-18H2,1H3/t20-,21-/m0/s1
InChIKeyOXJXVENZTMUGCC-SFTDATJTSA-N
XLogP5.62
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate?
The IUPAC name of [5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate (CID 122598126) is [5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate.
What is the SMILES notation for [5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate?
The canonical SMILES for [5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate is COC(=O)Oc1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2CC[C@@H](O)CCCCc2ccccc2)s1.
What is the InChIKey of [5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate?
The InChIKey is OXJXVENZTMUGCC-SFTDATJTSA-N. The full InChI is InChI=1S/C26H33F2NO5S/c1-33-25(32)34-23-16-15-22(35-23)12-7-17-29-20(18-26(27,28)24(29)31)13-14-21(30)11-6-5-10-19-8-3-2-4-9-19/h2-4,8-9,15-16,20-21,30H,5-7,10-14,17-18H2,1H3/t20-,21-/m0/s1.
What are the key properties of [5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate?
[5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate has a molecular weight of 509.62 g/mol, XLogP of 5.62, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate is sourced from PubChem (CID 122598126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).