N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[[6-[(phenacylamino)methyl]-4H-thiopyran-2-yl]sulfonylamino]propyl]-5-(2-phenylethyl)benzamide

C43H46FN3O5S2 — CID 142213868

IUPACN-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[[6-[(phenacylamino)methyl]-4H-thiopyran-2-yl]sulfonylamino]propyl]-5-(2-phenylethyl)benzamide
SMILESCC(C)CC(NC(=O)c1cc(CCc2ccccc2)ccc1CCC(=O)NS(=O)(=O)C1=CCC=C(CNCC(=O)c2ccccc2)S1)c1ccc(F)cc1
InChIInChI=1S/C43H46FN3O5S2/c1-30(2)26-39(34-20-23-36(44)24-21-34)46-43(50)38-27-32(17-16-31-10-5-3-6-11-31)18-19-33(38)22-25-41(49)47-54(51,52)42-15-9-14-37(53-42)28-45-29-40(48)35-12-7-4-8-13-35/h3-8,10-15,18-21,23-24,27,30,39,45H,9,16-17,22,25-26,28-29H2,1-2H3,(H,46,50)(H,47,49)
InChIKeyDZDYSUFPBXESPH-UHFFFAOYSA-N
MW767.99 g/mol
LogP7.84
Rot. Bonds18

About N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[[6-[(phenacylamino)methyl]-4H-thiopyran-2-yl]sulfonylamino]propyl]-5-(2-phenylethyl)benzamide

N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[[6-[(phenacylamino)methyl]-4H-thiopyran-2-yl]sulfonylamino]propyl]-5-(2-phenylethyl)benzamide (PubChem CID 142213868) has the molecular formula C43H46FN3O5S2 and a molecular weight of 767.99 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[[6-[(phenacylamino)methyl]-4H-thiopyran-2-yl]sulfonylamino]propyl]-5-(2-phenylethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[[6-[(phenacylamino)methyl]-4H-thiopyran-2-yl]sulfonylamino]propyl]-5-(2-phenylethyl)benzamide
PubChem CID142213868
Molecular FormulaC43H46FN3O5S2
Molecular Weight767.99 g/mol
Exact Mass767.29
IUPAC NameN-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[[6-[(phenacylamino)methyl]-4H-thiopyran-2-yl]sulfonylamino]propyl]-5-(2-phenylethyl)benzamide
SMILESCC(C)CC(NC(=O)c1cc(CCc2ccccc2)ccc1CCC(=O)NS(=O)(=O)C1=CCC=C(CNCC(=O)c2ccccc2)S1)c1ccc(F)cc1
InChIInChI=1S/C43H46FN3O5S2/c1-30(2)26-39(34-20-23-36(44)24-21-34)46-43(50)38-27-32(17-16-31-10-5-3-6-11-31)18-19-33(38)22-25-41(49)47-54(51,52)42-15-9-14-37(53-42)28-45-29-40(48)35-12-7-4-8-13-35/h3-8,10-15,18-21,23-24,27,30,39,45H,9,16-17,22,25-26,28-29H2,1-2H3,(H,46,50)(H,47,49)
InChIKeyDZDYSUFPBXESPH-UHFFFAOYSA-N
XLogP7.84
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.99
LogP ≤ 57.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[[6-[(phenacylamino)methyl]-4H-thiopyran-2-yl]sulfonylamino]propyl]-5-(2-phenylethyl)benzamide?
The IUPAC name of N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[[6-[(phenacylamino)methyl]-4H-thiopyran-2-yl]sulfonylamino]propyl]-5-(2-phenylethyl)benzamide (CID 142213868) is N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[[6-[(phenacylamino)methyl]-4H-thiopyran-2-yl]sulfonylamino]propyl]-5-(2-phenylethyl)benzamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[[6-[(phenacylamino)methyl]-4H-thiopyran-2-yl]sulfonylamino]propyl]-5-(2-phenylethyl)benzamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[[6-[(phenacylamino)methyl]-4H-thiopyran-2-yl]sulfonylamino]propyl]-5-(2-phenylethyl)benzamide is CC(C)CC(NC(=O)c1cc(CCc2ccccc2)ccc1CCC(=O)NS(=O)(=O)C1=CCC=C(CNCC(=O)c2ccccc2)S1)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[[6-[(phenacylamino)methyl]-4H-thiopyran-2-yl]sulfonylamino]propyl]-5-(2-phenylethyl)benzamide?
The InChIKey is DZDYSUFPBXESPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46FN3O5S2/c1-30(2)26-39(34-20-23-36(44)24-21-34)46-43(50)38-27-32(17-16-31-10-5-3-6-11-31)18-19-33(38)22-25-41(49)47-54(51,52)42-15-9-14-37(53-42)28-45-29-40(48)35-12-7-4-8-13-35/h3-8,10-15,18-21,23-24,27,30,39,45H,9,16-17,22,25-26,28-29H2,1-2H3,(H,46,50)(H,47,49).
What are the key properties of N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[[6-[(phenacylamino)methyl]-4H-thiopyran-2-yl]sulfonylamino]propyl]-5-(2-phenylethyl)benzamide?
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[[6-[(phenacylamino)methyl]-4H-thiopyran-2-yl]sulfonylamino]propyl]-5-(2-phenylethyl)benzamide has a molecular weight of 767.99 g/mol, XLogP of 7.84, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[[6-[(phenacylamino)methyl]-4H-thiopyran-2-yl]sulfonylamino]propyl]-5-(2-phenylethyl)benzamide is sourced from PubChem (CID 142213868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).