ethyl (E,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-3-enoate

C35H37FN2O4 — CID 134950356

IUPACethyl (E,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-3-enoate
SMILESCCOC(=O)C/C=C/[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C
InChIInChI=1S/C35H37FN2O4/c1-4-42-30(40)17-11-16-29(39)22-23-38-33(24(2)3)32(35(41)37-28-14-9-6-10-15-28)31(25-12-7-5-8-13-25)34(38)26-18-20-27(36)21-19-26/h5-16,18-21,24,29,39H,4,17,22-23H2,1-3H3,(H,37,41)/b16-11+/t29-/m0/s1
InChIKeyYMZCNDCERNXLOR-GCSXDFHUSA-N
MW568.69 g/mol
LogP7.60
Rot. Bonds12

About ethyl (E,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-3-enoate

ethyl (E,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-3-enoate (PubChem CID 134950356) has the molecular formula C35H37FN2O4 and a molecular weight of 568.69 g/mol. Its IUPAC name is ethyl (E,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-3-enoate.

Molecular Properties

Compound Nameethyl (E,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-3-enoate
PubChem CID134950356
Molecular FormulaC35H37FN2O4
Molecular Weight568.69 g/mol
Exact Mass568.27
IUPAC Nameethyl (E,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-3-enoate
SMILESCCOC(=O)C/C=C/[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C
InChIInChI=1S/C35H37FN2O4/c1-4-42-30(40)17-11-16-29(39)22-23-38-33(24(2)3)32(35(41)37-28-14-9-6-10-15-28)31(25-12-7-5-8-13-25)34(38)26-18-20-27(36)21-19-26/h5-16,18-21,24,29,39H,4,17,22-23H2,1-3H3,(H,37,41)/b16-11+/t29-/m0/s1
InChIKeyYMZCNDCERNXLOR-GCSXDFHUSA-N
XLogP7.60
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 70097540
methyl 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate
CID 153395042
1-[(3R,4R)-4-fluoro-3-hydroxy-5-oxopentyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 102533789
5-(4-fluorophenyl)-1-[(3S)-3-hydroxyhex-5-enyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 58708289
5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide
CID 142058881
Atorva statin calcium EP Impurity J
CID 172641355
5-(4-fluorophenyl)-1-pentyl-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 16751805
(3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 21029434
(5R)-7-[3-(4-fluorophenyl)-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-oxoheptanoic acid
CID 102459035
chloro (3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 155295866
1-(4-aminobutyl)-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 11956447
5-(4-fluorophenyl)-1-(3-oxohex-5-enyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 58708288

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-3-enoate?
The IUPAC name of ethyl (E,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-3-enoate (CID 134950356) is ethyl (E,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-3-enoate.
What is the SMILES notation for ethyl (E,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-3-enoate?
The canonical SMILES for ethyl (E,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-3-enoate is CCOC(=O)C/C=C/[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C.
What is the InChIKey of ethyl (E,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-3-enoate?
The InChIKey is YMZCNDCERNXLOR-GCSXDFHUSA-N. The full InChI is InChI=1S/C35H37FN2O4/c1-4-42-30(40)17-11-16-29(39)22-23-38-33(24(2)3)32(35(41)37-28-14-9-6-10-15-28)31(25-12-7-5-8-13-25)34(38)26-18-20-27(36)21-19-26/h5-16,18-21,24,29,39H,4,17,22-23H2,1-3H3,(H,37,41)/b16-11+/t29-/m0/s1.
What are the key properties of ethyl (E,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-3-enoate?
ethyl (E,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-3-enoate has a molecular weight of 568.69 g/mol, XLogP of 7.60, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-3-enoate is sourced from PubChem (CID 134950356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).