(5R)-5-benzyl-1-[4-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2,2-dimethyl-3-sulfanylbutanoyl]pyrrolidin-2-one

C34H38FNO4S — CID 88875207

IUPAC(5R)-5-benzyl-1-[4-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2,2-dimethyl-3-sulfanylbutanoyl]pyrrolidin-2-one
SMILESCC1(C)Cc2cc(F)cc(COc3ccc(CC(S)C(C)(C)C(=O)N4C(=O)CC[C@@H]4Cc4ccccc4)cc3)c2O1
InChIInChI=1S/C34H38FNO4S/c1-33(2)20-24-18-26(35)19-25(31(24)40-33)21-39-28-13-10-23(11-14-28)17-29(41)34(3,4)32(38)36-27(12-15-30(36)37)16-22-8-6-5-7-9-22/h5-11,13-14,18-19,27,29,41H,12,15-17,20-21H2,1-4H3/t27-,29?/m1/s1
InChIKeyQQVWCSOMXQIKEB-SCBLGKRXSA-N
MW575.75 g/mol
LogP6.75
Rot. Bonds9

About (5R)-5-benzyl-1-[4-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2,2-dimethyl-3-sulfanylbutanoyl]pyrrolidin-2-one

(5R)-5-benzyl-1-[4-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2,2-dimethyl-3-sulfanylbutanoyl]pyrrolidin-2-one (PubChem CID 88875207) has the molecular formula C34H38FNO4S and a molecular weight of 575.75 g/mol. Its IUPAC name is (5R)-5-benzyl-1-[4-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2,2-dimethyl-3-sulfanylbutanoyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-benzyl-1-[4-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2,2-dimethyl-3-sulfanylbutanoyl]pyrrolidin-2-one
PubChem CID88875207
Molecular FormulaC34H38FNO4S
Molecular Weight575.75 g/mol
Exact Mass575.25
IUPAC Name(5R)-5-benzyl-1-[4-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2,2-dimethyl-3-sulfanylbutanoyl]pyrrolidin-2-one
SMILESCC1(C)Cc2cc(F)cc(COc3ccc(CC(S)C(C)(C)C(=O)N4C(=O)CC[C@@H]4Cc4ccccc4)cc3)c2O1
InChIInChI=1S/C34H38FNO4S/c1-33(2)20-24-18-26(35)19-25(31(24)40-33)21-39-28-13-10-23(11-14-28)17-29(41)34(3,4)32(38)36-27(12-15-30(36)37)16-22-8-6-5-7-9-22/h5-11,13-14,18-19,27,29,41H,12,15-17,20-21H2,1-4H3/t27-,29?/m1/s1
InChIKeyQQVWCSOMXQIKEB-SCBLGKRXSA-N
XLogP6.75
TPSA55.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (5R)-5-benzyl-1-[4-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2,2-dimethyl-3-sulfanylbutanoyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-benzyl-1-[4-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2,2-dimethyl-3-sulfanylbutanoyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-benzyl-1-[4-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2,2-dimethyl-3-sulfanylbutanoyl]pyrrolidin-2-one (CID 88875207) is (5R)-5-benzyl-1-[4-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2,2-dimethyl-3-sulfanylbutanoyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-benzyl-1-[4-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2,2-dimethyl-3-sulfanylbutanoyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-benzyl-1-[4-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2,2-dimethyl-3-sulfanylbutanoyl]pyrrolidin-2-one is CC1(C)Cc2cc(F)cc(COc3ccc(CC(S)C(C)(C)C(=O)N4C(=O)CC[C@@H]4Cc4ccccc4)cc3)c2O1.
What is the InChIKey of (5R)-5-benzyl-1-[4-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2,2-dimethyl-3-sulfanylbutanoyl]pyrrolidin-2-one?
The InChIKey is QQVWCSOMXQIKEB-SCBLGKRXSA-N. The full InChI is InChI=1S/C34H38FNO4S/c1-33(2)20-24-18-26(35)19-25(31(24)40-33)21-39-28-13-10-23(11-14-28)17-29(41)34(3,4)32(38)36-27(12-15-30(36)37)16-22-8-6-5-7-9-22/h5-11,13-14,18-19,27,29,41H,12,15-17,20-21H2,1-4H3/t27-,29?/m1/s1.
What are the key properties of (5R)-5-benzyl-1-[4-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2,2-dimethyl-3-sulfanylbutanoyl]pyrrolidin-2-one?
(5R)-5-benzyl-1-[4-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2,2-dimethyl-3-sulfanylbutanoyl]pyrrolidin-2-one has a molecular weight of 575.75 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-benzyl-1-[4-[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2,2-dimethyl-3-sulfanylbutanoyl]pyrrolidin-2-one is sourced from PubChem (CID 88875207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).