calcium (3R,5R)-7-[2-(4-fluorophenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate

C33H33CaFN2O5 — CID 163336929

About calcium (3R,5R)-7-[2-(4-fluorophenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate

calcium (3R,5R)-7-[2-(4-fluorophenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate (PubChem CID 163336929) has the molecular formula C33H33CaFN2O5 and a molecular weight of 601.74 g/mol. Its IUPAC name is calcium (3R,5R)-7-[2-(4-fluorophenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate.

Molecular Properties

• Compound Name: calcium (3R,5R)-7-[2-(4-fluorophenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate
• PubChem CID: 163336929
• Molecular Formula: C33H33CaFN2O5
• Molecular Weight: 601.74 g/mol
• Exact Mass: 601.23
• IUPAC Name: calcium (3R,5R)-7-[2-(4-fluorophenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate
• SMILES: [2H]c1c([2H])c([2H])c(-c2c(C(=O)Nc3ccccc3)c(C(C)C)n(CC[C@@H]([O-])C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)c([2H])c1[2H].[Ca+2]
• InChI: InChI=1S/C33H34FN2O5.Ca/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h3-16,21,26-27,38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q-1;+2/p-1/t26-,27-;/m1./s1/i3D,5D,6D,9D,10D
• InChIKey: POADFBGNTXEPOQ-ADFDHUHVSA-M
• XLogP: 3.97
• TPSA: 117.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.74
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of calcium (3R,5R)-7-[2-(4-fluorophenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate?

The IUPAC name of calcium (3R,5R)-7-[2-(4-fluorophenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate (CID 163336929) is calcium (3R,5R)-7-[2-(4-fluorophenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate.

What is the SMILES notation for calcium (3R,5R)-7-[2-(4-fluorophenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate?

The canonical SMILES for calcium (3R,5R)-7-[2-(4-fluorophenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate is [2H]c1c([2H])c([2H])c(-c2c(C(=O)Nc3ccccc3)c(C(C)C)n(CC[C@@H]([O-])C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)c([2H])c1[2H].[Ca+2].

What is the InChIKey of calcium (3R,5R)-7-[2-(4-fluorophenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate?

The InChIKey is POADFBGNTXEPOQ-ADFDHUHVSA-M. The full InChI is InChI=1S/C33H34FN2O5.Ca/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h3-16,21,26-27,38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q-1;+2/p-1/t26-,27-;/m1./s1/i3D,5D,6D,9D,10D;.

What are the key properties of calcium (3R,5R)-7-[2-(4-fluorophenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate?

calcium (3R,5R)-7-[2-(4-fluorophenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate has a molecular weight of 601.74 g/mol, XLogP of 3.97, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for calcium (3R,5R)-7-[2-(4-fluorophenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate is sourced from PubChem (CID 163336929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).