sodium (E,3R,5S)-7-[5-(ethylcarbamoyl)-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate

C29H32FN2NaO5 — CID 162337227

About sodium (E,3R,5S)-7-[5-(ethylcarbamoyl)-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate

sodium (E,3R,5S)-7-[5-(ethylcarbamoyl)-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 162337227) has the molecular formula C29H32FN2NaO5 and a molecular weight of 530.57 g/mol. Its IUPAC name is sodium (E,3R,5S)-7-[5-(ethylcarbamoyl)-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

• Compound Name: sodium (E,3R,5S)-7-[5-(ethylcarbamoyl)-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
• PubChem CID: 162337227
• Molecular Formula: C29H32FN2NaO5
• Molecular Weight: 530.57 g/mol
• Exact Mass: 530.22
• IUPAC Name: sodium (E,3R,5S)-7-[5-(ethylcarbamoyl)-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
• SMILES: CCNC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])n1C(C)C.[Na+]
• InChI: InChI=1S/C29H33FN2O5.Na/c1-4-31-29(37)28-27(19-8-6-5-7-9-19)26(20-10-12-21(30)13-11-20)24(32(28)18(2)3)15-14-22(33)16-23(34)17-25(35)36;/h5-15,18,22-23,33-34H,4,16-17H2,1-3H3,(H,31,37)(H,35,36);/q;+1/p-1/b15-14+;/t22-,23-;/m1./s1
• InChIKey: NAULUDLEKPVCRS-ZOBSUGNGSA-M
• XLogP: 0.56
• TPSA: 114.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.57
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium (E,3R,5S)-7-[5-(ethylcarbamoyl)-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?

The IUPAC name of sodium (E,3R,5S)-7-[5-(ethylcarbamoyl)-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate (CID 162337227) is sodium (E,3R,5S)-7-[5-(ethylcarbamoyl)-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate.

What is the SMILES notation for sodium (E,3R,5S)-7-[5-(ethylcarbamoyl)-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?

The canonical SMILES for sodium (E,3R,5S)-7-[5-(ethylcarbamoyl)-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate is CCNC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])n1C(C)C.[Na+].

What is the InChIKey of sodium (E,3R,5S)-7-[5-(ethylcarbamoyl)-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?

The InChIKey is NAULUDLEKPVCRS-ZOBSUGNGSA-M. The full InChI is InChI=1S/C29H33FN2O5.Na/c1-4-31-29(37)28-27(19-8-6-5-7-9-19)26(20-10-12-21(30)13-11-20)24(32(28)18(2)3)15-14-22(33)16-23(34)17-25(35)36;/h5-15,18,22-23,33-34H,4,16-17H2,1-3H3,(H,31,37)(H,35,36);/q;+1/p-1/b15-14+;/t22-,23-;/m1./s1.

What are the key properties of sodium (E,3R,5S)-7-[5-(ethylcarbamoyl)-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?

sodium (E,3R,5S)-7-[5-(ethylcarbamoyl)-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 530.57 g/mol, XLogP of 0.56, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (E,3R,5S)-7-[5-(ethylcarbamoyl)-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 162337227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).