(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-3,5-dihydroxyheptanoate

C30H36FN2O6S- — CID 91935521

IUPAC(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(S(=O)(=O)N2CCCC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C30H37FN2O6S/c1-20(2)28-30(40(38,39)32-15-6-7-16-32)27(21-8-4-3-5-9-21)29(22-10-12-23(31)13-11-22)33(28)17-14-24(34)18-25(35)19-26(36)37/h3-5,8-13,20,24-25,34-35H,6-7,14-19H2,1-2H3,(H,36,37)/p-1/t24-,25-/m1/s1
InChIKeyBSBVKEVELKNWKN-JWQCQUIFSA-M
MW571.69 g/mol
LogP3.51
Rot. Bonds12

About (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-3,5-dihydroxyheptanoate

(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 91935521) has the molecular formula C30H36FN2O6S- and a molecular weight of 571.69 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Name(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-3,5-dihydroxyheptanoate
PubChem CID91935521
Molecular FormulaC30H36FN2O6S-
Molecular Weight571.69 g/mol
Exact Mass571.23
IUPAC Name(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(S(=O)(=O)N2CCCC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C30H37FN2O6S/c1-20(2)28-30(40(38,39)32-15-6-7-16-32)27(21-8-4-3-5-9-21)29(22-10-12-23(31)13-11-22)33(28)17-14-24(34)18-25(35)19-26(36)37/h3-5,8-13,20,24-25,34-35H,6-7,14-19H2,1-2H3,(H,36,37)/p-1/t24-,25-/m1/s1
InChIKeyBSBVKEVELKNWKN-JWQCQUIFSA-M
XLogP3.51
TPSA122.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.69
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 58914846
sodium (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 160717094
(3R,5R)-7-[2-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)sulfonyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 58914898
azanium 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 73059202
sodium (3S,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 46783619
calcium bis((3R,5R)-7-[3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-yl(2,3-13C2)pyrrol-1-yl]-3,5-dihydroxyheptanoate)
CID 10582141
dicalcium;bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate);hydride;hydrate
CID 172998627
7-[4-(diphenylsulfamoyl)-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11571153
(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
calcium;ethane-1,2-diamine;bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)
CID 173116354
calcium;bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate);propan-1-ol
CID 173125778
(3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-[(2-hydroxyphenyl)sulfamoyl]-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11578171

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-3,5-dihydroxyheptanoate (CID 91935521) is (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-3,5-dihydroxyheptanoate is CC(C)c1c(S(=O)(=O)N2CCCC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].
What is the InChIKey of (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is BSBVKEVELKNWKN-JWQCQUIFSA-M. The full InChI is InChI=1S/C30H37FN2O6S/c1-20(2)28-30(40(38,39)32-15-6-7-16-32)27(21-8-4-3-5-9-21)29(22-10-12-23(31)13-11-22)33(28)17-14-24(34)18-25(35)19-26(36)37/h3-5,8-13,20,24-25,34-35H,6-7,14-19H2,1-2H3,(H,36,37)/p-1/t24-,25-/m1/s1.
What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 571.69 g/mol, XLogP of 3.51, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 91935521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).