tert-butyl (Z,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-2-enoate

C37H41FN2O4 — CID 151067737

IUPACtert-butyl (Z,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-2-enoate
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C/C=C\C(=O)OC(C)(C)C
InChIInChI=1S/C37H41FN2O4/c1-25(2)34-33(36(43)39-29-15-10-7-11-16-29)32(26-13-8-6-9-14-26)35(27-19-21-28(38)22-20-27)40(34)24-23-30(41)17-12-18-31(42)44-37(3,4)5/h6-16,18-22,25,30,41H,17,23-24H2,1-5H3,(H,39,43)/b18-12-/t30-/m0/s1
InChIKeyMHMDANZSUAPCME-ZDNHZHOCSA-N
MW596.74 g/mol
LogP8.38
Rot. Bonds11

About tert-butyl (Z,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-2-enoate

tert-butyl (Z,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-2-enoate (PubChem CID 151067737) has the molecular formula C37H41FN2O4 and a molecular weight of 596.74 g/mol. Its IUPAC name is tert-butyl (Z,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-2-enoate
PubChem CID151067737
Molecular FormulaC37H41FN2O4
Molecular Weight596.74 g/mol
Exact Mass596.31
IUPAC Nametert-butyl (Z,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-2-enoate
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C/C=C\C(=O)OC(C)(C)C
InChIInChI=1S/C37H41FN2O4/c1-25(2)34-33(36(43)39-29-15-10-7-11-16-29)32(26-13-8-6-9-14-26)35(27-19-21-28(38)22-20-27)40(34)24-23-30(41)17-12-18-31(42)44-37(3,4)5/h6-16,18-22,25,30,41H,17,23-24H2,1-5H3,(H,39,43)/b18-12-/t30-/m0/s1
InChIKeyMHMDANZSUAPCME-ZDNHZHOCSA-N
XLogP8.38
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.74
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-2-enoate?
The IUPAC name of tert-butyl (Z,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-2-enoate (CID 151067737) is tert-butyl (Z,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-2-enoate.
What is the SMILES notation for tert-butyl (Z,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-2-enoate?
The canonical SMILES for tert-butyl (Z,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-2-enoate is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C/C=C\C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (Z,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-2-enoate?
The InChIKey is MHMDANZSUAPCME-ZDNHZHOCSA-N. The full InChI is InChI=1S/C37H41FN2O4/c1-25(2)34-33(36(43)39-29-15-10-7-11-16-29)32(26-13-8-6-9-14-26)35(27-19-21-28(38)22-20-27)40(34)24-23-30(41)17-12-18-31(42)44-37(3,4)5/h6-16,18-22,25,30,41H,17,23-24H2,1-5H3,(H,39,43)/b18-12-/t30-/m0/s1.
What are the key properties of tert-butyl (Z,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-2-enoate?
tert-butyl (Z,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-2-enoate has a molecular weight of 596.74 g/mol, XLogP of 8.38, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-2-enoate is sourced from PubChem (CID 151067737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).