(3R,5R)-7-[4-[benzyl(methyl)sulfamoyl]-2-(4-fluorophenyl)-3-naphthalen-2-yl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

C38H40FN2O6S- — CID 58914817

IUPAC(3R,5R)-7-[4-[benzyl(methyl)sulfamoyl]-2-(4-fluorophenyl)-3-naphthalen-2-yl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(S(=O)(=O)N(C)Cc2ccccc2)c(-c2ccc3ccccc3c2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C38H41FN2O6S/c1-25(2)36-38(48(46,47)40(3)24-26-9-5-4-6-10-26)35(30-14-13-27-11-7-8-12-29(27)21-30)37(28-15-17-31(39)18-16-28)41(36)20-19-32(42)22-33(43)23-34(44)45/h4-18,21,25,32-33,42-43H,19-20,22-24H2,1-3H3,(H,44,45)/p-1/t32-,33-/m1/s1
InChIKeyYPIBHYNTGIQRFM-CZNDPXEESA-M
MW671.81 g/mol
LogP5.70
Rot. Bonds14

About (3R,5R)-7-[4-[benzyl(methyl)sulfamoyl]-2-(4-fluorophenyl)-3-naphthalen-2-yl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

(3R,5R)-7-[4-[benzyl(methyl)sulfamoyl]-2-(4-fluorophenyl)-3-naphthalen-2-yl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 58914817) has the molecular formula C38H40FN2O6S- and a molecular weight of 671.81 g/mol. Its IUPAC name is (3R,5R)-7-[4-[benzyl(methyl)sulfamoyl]-2-(4-fluorophenyl)-3-naphthalen-2-yl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Name(3R,5R)-7-[4-[benzyl(methyl)sulfamoyl]-2-(4-fluorophenyl)-3-naphthalen-2-yl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
PubChem CID58914817
Molecular FormulaC38H40FN2O6S-
Molecular Weight671.81 g/mol
Exact Mass671.26
IUPAC Name(3R,5R)-7-[4-[benzyl(methyl)sulfamoyl]-2-(4-fluorophenyl)-3-naphthalen-2-yl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(S(=O)(=O)N(C)Cc2ccccc2)c(-c2ccc3ccccc3c2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C38H41FN2O6S/c1-25(2)36-38(48(46,47)40(3)24-26-9-5-4-6-10-26)35(30-14-13-27-11-7-8-12-29(27)21-30)37(28-15-17-31(39)18-16-28)41(36)20-19-32(42)22-33(43)23-34(44)45/h4-18,21,25,32-33,42-43H,19-20,22-24H2,1-3H3,(H,44,45)/p-1/t32-,33-/m1/s1
InChIKeyYPIBHYNTGIQRFM-CZNDPXEESA-M
XLogP5.70
TPSA122.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.81
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,5R)-7-[4-[benzyl(methyl)sulfamoyl]-2-(4-fluorophenyl)-3-naphthalen-2-yl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[4-[benzyl(methyl)sulfamoyl]-2-(4-fluorophenyl)-3-naphthalen-2-yl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of (3R,5R)-7-[4-[benzyl(methyl)sulfamoyl]-2-(4-fluorophenyl)-3-naphthalen-2-yl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (CID 58914817) is (3R,5R)-7-[4-[benzyl(methyl)sulfamoyl]-2-(4-fluorophenyl)-3-naphthalen-2-yl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for (3R,5R)-7-[4-[benzyl(methyl)sulfamoyl]-2-(4-fluorophenyl)-3-naphthalen-2-yl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for (3R,5R)-7-[4-[benzyl(methyl)sulfamoyl]-2-(4-fluorophenyl)-3-naphthalen-2-yl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is CC(C)c1c(S(=O)(=O)N(C)Cc2ccccc2)c(-c2ccc3ccccc3c2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].
What is the InChIKey of (3R,5R)-7-[4-[benzyl(methyl)sulfamoyl]-2-(4-fluorophenyl)-3-naphthalen-2-yl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is YPIBHYNTGIQRFM-CZNDPXEESA-M. The full InChI is InChI=1S/C38H41FN2O6S/c1-25(2)36-38(48(46,47)40(3)24-26-9-5-4-6-10-26)35(30-14-13-27-11-7-8-12-29(27)21-30)37(28-15-17-31(39)18-16-28)41(36)20-19-32(42)22-33(43)23-34(44)45/h4-18,21,25,32-33,42-43H,19-20,22-24H2,1-3H3,(H,44,45)/p-1/t32-,33-/m1/s1.
What are the key properties of (3R,5R)-7-[4-[benzyl(methyl)sulfamoyl]-2-(4-fluorophenyl)-3-naphthalen-2-yl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
(3R,5R)-7-[4-[benzyl(methyl)sulfamoyl]-2-(4-fluorophenyl)-3-naphthalen-2-yl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 671.81 g/mol, XLogP of 5.70, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[4-[benzyl(methyl)sulfamoyl]-2-(4-fluorophenyl)-3-naphthalen-2-yl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 58914817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).