sodium (3R,5S)-7-[5-[[4-(2-amino-2-oxoethyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate

C35H34F2N3NaO6 — CID 131738075

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

sodium (3R,5S)-7-[5-[[4-(2-amino-2-oxoethyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 131738075) has the molecular formula C35H34F2N3NaO6 and a molecular weight of 653.66 g/mol. Its IUPAC name is sodium (3R,5S)-7-[5-[[4-(2-amino-2-oxoethyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

• Compound Name: sodium (3R,5S)-7-[5-[[4-(2-amino-2-oxoethyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
• PubChem CID: 131738075
• Molecular Formula: C35H34F2N3NaO6
• Molecular Weight: 653.66 g/mol
• Exact Mass: 653.23
• IUPAC Name: sodium (3R,5S)-7-[5-[[4-(2-amino-2-oxoethyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
• SMILES: CC(C)n1c(C=C[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccc(CC(N)=O)cc1.[Na+]
• InChI: InChI=1S/C35H35F2N3O6.Na/c1-20(2)40-29(16-15-27(41)18-28(42)19-31(44)45)32(22-5-9-24(36)10-6-22)33(23-7-11-25(37)12-8-23)34(40)35(46)39-26-13-3-21(4-14-26)17-30(38)43;/h3-16,20,27-28,41-42H,17-19H2,1-2H3,(H2,38,43)(H,39,46)(H,44,45);/q;+1/p-1/t27-,28-;/m1./s1
• InChIKey: WXRVYFPGPLFKTN-LTRMXRMOSA-M
• XLogP: 1.23
• TPSA: 157.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.66
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of sodium (3R,5S)-7-[5-[[4-(2-amino-2-oxoethyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate (CID 131738075) is sodium (3R,5S)-7-[5-[[4-(2-amino-2-oxoethyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate.

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

The canonical SMILES for sodium (3R,5S)-7-[5-[[4-(2-amino-2-oxoethyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate is CC(C)n1c(C=C[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccc(CC(N)=O)cc1.[Na+].

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

The InChIKey is WXRVYFPGPLFKTN-LTRMXRMOSA-M. The full InChI is InChI=1S/C35H35F2N3O6.Na/c1-20(2)40-29(16-15-27(41)18-28(42)19-31(44)45)32(22-5-9-24(36)10-6-22)33(23-7-11-25(37)12-8-23)34(40)35(46)39-26-13-3-21(4-14-26)17-30(38)43;/h3-16,20,27-28,41-42H,17-19H2,1-2H3,(H2,38,43)(H,39,46)(H,44,45);/q;+1/p-1/t27-,28-;/m1./s1.

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

sodium (3R,5S)-7-[5-[[4-(2-amino-2-oxoethyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 653.66 g/mol, XLogP of 1.23, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (3R,5S)-7-[5-[[4-(2-amino-2-oxoethyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 131738075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).