prop-2-enyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

C36H39FN2O5 — CID 70651915

IUPACprop-2-enyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
SMILESC=CCOC(=O)C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C
InChIInChI=1S/C36H39FN2O5/c1-4-21-44-31(42)23-30(41)22-29(40)19-20-39-34(24(2)3)33(36(43)38-28-13-9-6-10-14-28)32(25-11-7-5-8-12-25)35(39)26-15-17-27(37)18-16-26/h4-18,24,29-30,40-41H,1,19-23H2,2-3H3,(H,38,43)/t29-,30-/m1/s1
InChIKeyUCJZSDSELLJXGC-LOYHVIPDSA-N
MW598.72 g/mol
LogP6.96
Rot. Bonds14

About prop-2-enyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

prop-2-enyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 70651915) has the molecular formula C36H39FN2O5 and a molecular weight of 598.72 g/mol. Its IUPAC name is prop-2-enyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Nameprop-2-enyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
PubChem CID70651915
Molecular FormulaC36H39FN2O5
Molecular Weight598.72 g/mol
Exact Mass598.28
IUPAC Nameprop-2-enyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
SMILESC=CCOC(=O)C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C
InChIInChI=1S/C36H39FN2O5/c1-4-21-44-31(42)23-30(41)22-29(40)19-20-39-34(24(2)3)33(36(43)38-28-13-9-6-10-14-28)32(25-11-7-5-8-12-25)35(39)26-15-17-27(37)18-16-26/h4-18,24,29-30,40-41H,1,19-23H2,2-3H3,(H,38,43)/t29-,30-/m1/s1
InChIKeyUCJZSDSELLJXGC-LOYHVIPDSA-N
XLogP6.96
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.72
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of prop-2-enyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (CID 70651915) is prop-2-enyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for prop-2-enyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for prop-2-enyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is C=CCOC(=O)C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C.
What is the InChIKey of prop-2-enyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is UCJZSDSELLJXGC-LOYHVIPDSA-N. The full InChI is InChI=1S/C36H39FN2O5/c1-4-21-44-31(42)23-30(41)22-29(40)19-20-39-34(24(2)3)33(36(43)38-28-13-9-6-10-14-28)32(25-11-7-5-8-12-25)35(39)26-15-17-27(37)18-16-26/h4-18,24,29-30,40-41H,1,19-23H2,2-3H3,(H,38,43)/t29-,30-/m1/s1.
What are the key properties of prop-2-enyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
prop-2-enyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 598.72 g/mol, XLogP of 6.96, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 70651915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).