(3R,5R)-7-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

C31H34FN5O5 — CID 11556029

About (3R,5R)-7-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11556029) has the molecular formula C31H34FN5O5 and a molecular weight of 575.64 g/mol. Its IUPAC name is (3R,5R)-7-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: (3R,5R)-7-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 11556029
• Molecular Formula: C31H34FN5O5
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.25
• IUPAC Name: (3R,5R)-7-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• SMILES: CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccnc(N)n2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
• InChI: InChI=1S/C31H34FN5O5/c1-18(2)28-27(30(42)35-21-6-4-3-5-7-21)26(24-12-14-34-31(33)36-24)29(19-8-10-20(32)11-9-19)37(28)15-13-22(38)16-23(39)17-25(40)41/h3-12,14,18,22-23,38-39H,13,15-17H2,1-2H3,(H,35,42)(H,40,41)(H2,33,34,36)/t22-,23-/m1/s1
• InChIKey: GDUZUTTVHZRAMX-DHIUTWEWSA-N
• XLogP: 4.69
• TPSA: 163.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The IUPAC name of (3R,5R)-7-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (CID 11556029) is (3R,5R)-7-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

What is the SMILES notation for (3R,5R)-7-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The canonical SMILES for (3R,5R)-7-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccnc(N)n2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.

What is the InChIKey of (3R,5R)-7-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The InChIKey is GDUZUTTVHZRAMX-DHIUTWEWSA-N. The full InChI is InChI=1S/C31H34FN5O5/c1-18(2)28-27(30(42)35-21-6-4-3-5-7-21)26(24-12-14-34-31(33)36-24)29(19-8-10-20(32)11-9-19)37(28)15-13-22(38)16-23(39)17-25(40)41/h3-12,14,18,22-23,38-39H,13,15-17H2,1-2H3,(H,35,42)(H,40,41)(H2,33,34,36)/t22-,23-/m1/s1.

What are the key properties of (3R,5R)-7-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

(3R,5R)-7-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 575.64 g/mol, XLogP of 4.69, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11556029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).