methyl 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

C29H33F2NO4S — CID 118160143

IUPACmethyl 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2C=C[C@H](O)[C@@H](C)CC#CCCc2ccccc2)s1
InChIInChI=1S/C29H33F2NO4S/c1-21(10-5-3-6-11-22-12-7-4-8-13-22)25(33)17-15-23-20-29(30,31)28(35)32(23)19-9-14-24-16-18-26(37-24)27(34)36-2/h4,7-8,12-13,15-18,21,23,25,33H,6,9-11,14,19-20H2,1-2H3/t21-,23-,25-/m0/s1
InChIKeyGVKMMWBIWVCOPN-RSEQLOHWSA-N
MW529.65 g/mol
LogP5.28
Rot. Bonds11

About methyl 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (PubChem CID 118160143) has the molecular formula C29H33F2NO4S and a molecular weight of 529.65 g/mol. Its IUPAC name is methyl 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
PubChem CID118160143
Molecular FormulaC29H33F2NO4S
Molecular Weight529.65 g/mol
Exact Mass529.21
IUPAC Namemethyl 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2C=C[C@H](O)[C@@H](C)CC#CCCc2ccccc2)s1
InChIInChI=1S/C29H33F2NO4S/c1-21(10-5-3-6-11-22-12-7-4-8-13-22)25(33)17-15-23-20-29(30,31)28(35)32(23)19-9-14-24-16-18-26(37-24)27(34)36-2/h4,7-8,12-13,15-18,21,23,25,33H,6,9-11,14,19-20H2,1-2H3/t21-,23-,25-/m0/s1
InChIKeyGVKMMWBIWVCOPN-RSEQLOHWSA-N
XLogP5.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (CID 118160143) is methyl 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2C=C[C@H](O)[C@@H](C)CC#CCCc2ccccc2)s1.
What is the InChIKey of methyl 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The InChIKey is GVKMMWBIWVCOPN-RSEQLOHWSA-N. The full InChI is InChI=1S/C29H33F2NO4S/c1-21(10-5-3-6-11-22-12-7-4-8-13-22)25(33)17-15-23-20-29(30,31)28(35)32(23)19-9-14-24-16-18-26(37-24)27(34)36-2/h4,7-8,12-13,15-18,21,23,25,33H,6,9-11,14,19-20H2,1-2H3/t21-,23-,25-/m0/s1.
What are the key properties of methyl 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate has a molecular weight of 529.65 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 118160143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).