benzyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-phenylmethoxyheptanoate;5-(4-fluorophenyl)-1-[(3R,5R)-3-hydroxy-7-oxo-5-phenylmethoxyoctyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-oxo-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide

C128H129F3N6O13 — CID 91377369

IUPACbenzyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-phenylmethoxyheptanoate;5-(4-fluorophenyl)-1-[(3R,5R)-3-hydroxy-7-oxo-5-phenylmethoxyoctyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-oxo-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESCC(=O)C[C@@H](C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C)OCc1ccccc1.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@H](CC(=O)OCc1ccccc1)OCc1ccccc1.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](OCc2ccccc2)CC(=O)O1
InChIInChI=1S/C47H47FN2O5.C41H43FN2O4.C40H39FN2O4/c1-33(2)45-44(47(53)49-39-21-13-6-14-22-39)43(36-19-11-5-12-20-36)46(37-23-25-38(48)26-24-37)50(45)28-27-40(51)29-41(54-31-34-15-7-3-8-16-34)30-42(52)55-32-35-17-9-4-10-18-35;1-28(2)39-38(41(47)43-34-17-11-6-12-18-34)37(31-15-9-5-10-16-31)40(32-19-21-33(42)22-20-32)44(39)24-23-35(46)26-36(25-29(3)45)48-27-30-13-7-4-8-14-30;1-27(2)38-37(40(45)42-32-16-10-5-11-17-32)36(29-14-8-4-9-15-29)39(30-18-20-31(41)21-19-30)43(38)23-22-33-24-34(25-35(44)47-33)46-26-28-12-6-3-7-13-28/h3-26,33,40-41,51H,27-32H2,1-2H3,(H,49,53);4-22,28,35-36,46H,23-27H2,1-3H3,(H,43,47);3-21,27,33-34H,22-26H2,1-2H3,(H,42,45)/t40-,41-;35-,36+;33-,34-/m111/s1
InChIKeyICFMJXFNGPQZAK-FCWIHEIRSA-N
MW2016.46 g/mol
LogP28.26
Rot. Bonds43

About benzyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-phenylmethoxyheptanoate;5-(4-fluorophenyl)-1-[(3R,5R)-3-hydroxy-7-oxo-5-phenylmethoxyoctyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-oxo-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide

benzyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-phenylmethoxyheptanoate;5-(4-fluorophenyl)-1-[(3R,5R)-3-hydroxy-7-oxo-5-phenylmethoxyoctyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-oxo-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 91377369) has the molecular formula C128H129F3N6O13 and a molecular weight of 2016.46 g/mol. Its IUPAC name is benzyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-phenylmethoxyheptanoate;5-(4-fluorophenyl)-1-[(3R,5R)-3-hydroxy-7-oxo-5-phenylmethoxyoctyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-oxo-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Namebenzyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-phenylmethoxyheptanoate;5-(4-fluorophenyl)-1-[(3R,5R)-3-hydroxy-7-oxo-5-phenylmethoxyoctyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-oxo-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
PubChem CID91377369
Molecular FormulaC128H129F3N6O13
Molecular Weight2016.46 g/mol
Exact Mass2014.96
IUPAC Namebenzyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-phenylmethoxyheptanoate;5-(4-fluorophenyl)-1-[(3R,5R)-3-hydroxy-7-oxo-5-phenylmethoxyoctyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-oxo-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESCC(=O)C[C@@H](C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C)OCc1ccccc1.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@H](CC(=O)OCc1ccccc1)OCc1ccccc1.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](OCc2ccccc2)CC(=O)O1
InChIInChI=1S/C47H47FN2O5.C41H43FN2O4.C40H39FN2O4/c1-33(2)45-44(47(53)49-39-21-13-6-14-22-39)43(36-19-11-5-12-20-36)46(37-23-25-38(48)26-24-37)50(45)28-27-40(51)29-41(54-31-34-15-7-3-8-16-34)30-42(52)55-32-35-17-9-4-10-18-35;1-28(2)39-38(41(47)43-34-17-11-6-12-18-34)37(31-15-9-5-10-16-31)40(32-19-21-33(42)22-20-32)44(39)24-23-35(46)26-36(25-29(3)45)48-27-30-13-7-4-8-14-30;1-27(2)38-37(40(45)42-32-16-10-5-11-17-32)36(29-14-8-4-9-15-29)39(30-18-20-31(41)21-19-30)43(38)23-22-33-24-34(25-35(44)47-33)46-26-28-12-6-3-7-13-28/h3-26,33,40-41,51H,27-32H2,1-2H3,(H,49,53);4-22,28,35-36,46H,23-27H2,1-3H3,(H,43,47);3-21,27,33-34H,22-26H2,1-2H3,(H,42,45)/t40-,41-;35-,36+;33-,34-/m111/s1
InChIKeyICFMJXFNGPQZAK-FCWIHEIRSA-N
XLogP28.26
TPSA239.91 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds43
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002016.46
LogP ≤ 528.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze benzyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-phenylmethoxyheptanoate;5-(4-fluorophenyl)-1-[(3R,5R)-3-hydroxy-7-oxo-5-phenylmethoxyoctyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-oxo-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide with MolForge

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Related Compounds

Atorvastatin
CID 60823
Atorvastatin Calcium
CID 60822
Atorvastatin hemicalcium trihydrate
CID 656846
Atorvastatin lactone
CID 6483036
Atorvastatin Acid
CID 70680954
Atorvastatin EP Impurity B
CID 2250
Atorvastatin(1-)
CID 17589822
ent-Atorvastatin
CID 62976
Atorvastatin Sodium
CID 23665101
5-(4-fluorophenyl)-N,4-diphenyl-1-[2-[(2R,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethyl]-2-propan-2-ylpyrrole-3-carboxamide
CID 46917353
Ncx-6560
CID 11239321
Atorvastatin Ethyl Ester
CID 57892870

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-phenylmethoxyheptanoate;5-(4-fluorophenyl)-1-[(3R,5R)-3-hydroxy-7-oxo-5-phenylmethoxyoctyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-oxo-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The IUPAC name of benzyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-phenylmethoxyheptanoate;5-(4-fluorophenyl)-1-[(3R,5R)-3-hydroxy-7-oxo-5-phenylmethoxyoctyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-oxo-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (CID 91377369) is benzyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-phenylmethoxyheptanoate;5-(4-fluorophenyl)-1-[(3R,5R)-3-hydroxy-7-oxo-5-phenylmethoxyoctyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-oxo-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for benzyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-phenylmethoxyheptanoate;5-(4-fluorophenyl)-1-[(3R,5R)-3-hydroxy-7-oxo-5-phenylmethoxyoctyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-oxo-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The canonical SMILES for benzyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-phenylmethoxyheptanoate;5-(4-fluorophenyl)-1-[(3R,5R)-3-hydroxy-7-oxo-5-phenylmethoxyoctyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-oxo-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is CC(=O)C[C@@H](C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C)OCc1ccccc1.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@H](CC(=O)OCc1ccccc1)OCc1ccccc1.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](OCc2ccccc2)CC(=O)O1.
What is the InChIKey of benzyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-phenylmethoxyheptanoate;5-(4-fluorophenyl)-1-[(3R,5R)-3-hydroxy-7-oxo-5-phenylmethoxyoctyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-oxo-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The InChIKey is ICFMJXFNGPQZAK-FCWIHEIRSA-N. The full InChI is InChI=1S/C47H47FN2O5.C41H43FN2O4.C40H39FN2O4/c1-33(2)45-44(47(53)49-39-21-13-6-14-22-39)43(36-19-11-5-12-20-36)46(37-23-25-38(48)26-24-37)50(45)28-27-40(51)29-41(54-31-34-15-7-3-8-16-34)30-42(52)55-32-35-17-9-4-10-18-35;1-28(2)39-38(41(47)43-34-17-11-6-12-18-34)37(31-15-9-5-10-16-31)40(32-19-21-33(42)22-20-32)44(39)24-23-35(46)26-36(25-29(3)45)48-27-30-13-7-4-8-14-30;1-27(2)38-37(40(45)42-32-16-10-5-11-17-32)36(29-14-8-4-9-15-29)39(30-18-20-31(41)21-19-30)43(38)23-22-33-24-34(25-35(44)47-33)46-26-28-12-6-3-7-13-28/h3-26,33,40-41,51H,27-32H2,1-2H3,(H,49,53);4-22,28,35-36,46H,23-27H2,1-3H3,(H,43,47);3-21,27,33-34H,22-26H2,1-2H3,(H,42,45)/t40-,41-;35-,36+;33-,34-/m111/s1.
What are the key properties of benzyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-phenylmethoxyheptanoate;5-(4-fluorophenyl)-1-[(3R,5R)-3-hydroxy-7-oxo-5-phenylmethoxyoctyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-oxo-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
benzyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-phenylmethoxyheptanoate;5-(4-fluorophenyl)-1-[(3R,5R)-3-hydroxy-7-oxo-5-phenylmethoxyoctyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-oxo-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 2016.46 g/mol, XLogP of 28.26, 43 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-phenylmethoxyheptanoate;5-(4-fluorophenyl)-1-[(3R,5R)-3-hydroxy-7-oxo-5-phenylmethoxyoctyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-oxo-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 91377369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).