[7-[5-[[4-(2-amino-2-oxoethyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyazanium

C35H37F2N4O6+ — CID 163794655

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

[7-[5-[[4-(2-amino-2-oxoethyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyazanium (PubChem CID 163794655) has the molecular formula C35H37F2N4O6+ and a molecular weight of 647.70 g/mol. Its IUPAC name is [7-[5-[[4-(2-amino-2-oxoethyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyazanium.

Molecular Properties

• Compound Name: [7-[5-[[4-(2-amino-2-oxoethyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyazanium
• PubChem CID: 163794655
• Molecular Formula: C35H37F2N4O6+
• Molecular Weight: 647.70 g/mol
• Exact Mass: 647.27
• IUPAC Name: [7-[5-[[4-(2-amino-2-oxoethyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyazanium
• SMILES: CC(C)n1c(C=CC(O)CC(O)CC(=O)O[NH3+])c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccc(CC(N)=O)cc1
• InChI: InChI=1S/C35H36F2N4O6/c1-20(2)41-29(16-15-27(42)18-28(43)19-31(45)47-39)32(22-5-9-24(36)10-6-22)33(23-7-11-25(37)12-8-23)34(41)35(46)40-26-13-3-21(4-14-26)17-30(38)44/h3-16,20,27-28,42-43H,17-19H2,1-2,39H3,(H2-,38,40,44,46)/p+1
• InChIKey: MZSWXLVTEKLXNF-UHFFFAOYSA-O
• XLogP: 4.18
• TPSA: 171.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.70
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [7-[5-[[4-(2-amino-2-oxoethyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyazanium (CID 163794655) is [7-[5-[[4-(2-amino-2-oxoethyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyazanium.

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

The canonical SMILES for [7-[5-[[4-(2-amino-2-oxoethyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyazanium is CC(C)n1c(C=CC(O)CC(O)CC(=O)O[NH3+])c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccc(CC(N)=O)cc1.

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

The InChIKey is MZSWXLVTEKLXNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H36F2N4O6/c1-20(2)41-29(16-15-27(42)18-28(43)19-31(45)47-39)32(22-5-9-24(36)10-6-22)33(23-7-11-25(37)12-8-23)34(41)35(46)40-26-13-3-21(4-14-26)17-30(38)44/h3-16,20,27-28,42-43H,17-19H2,1-2,39H3,(H2-,38,40,44,46)/p+1.

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

[7-[5-[[4-(2-amino-2-oxoethyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyazanium has a molecular weight of 647.70 g/mol, XLogP of 4.18, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[5-[[4-(2-amino-2-oxoethyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyazanium is sourced from PubChem (CID 163794655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).