1-[(3R,5R)-3,5-dihydroxy-7-(hydroxyamino)-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide

C33H36FN3O5 — CID 71655138

About 1-[(3R,5R)-3,5-dihydroxy-7-(hydroxyamino)-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide

1-[(3R,5R)-3,5-dihydroxy-7-(hydroxyamino)-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 71655138) has the molecular formula C33H36FN3O5 and a molecular weight of 573.67 g/mol. Its IUPAC name is 1-[(3R,5R)-3,5-dihydroxy-7-(hydroxyamino)-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3R,5R)-3,5-dihydroxy-7-(hydroxyamino)-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
• PubChem CID: 71655138
• Molecular Formula: C33H36FN3O5
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.26
• IUPAC Name: 1-[(3R,5R)-3,5-dihydroxy-7-(hydroxyamino)-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
• SMILES: CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NO
• InChI: InChI=1S/C33H36FN3O5/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)37(31)18-17-26(38)19-27(39)20-28(40)36-42/h3-16,21,26-27,38-39,42H,17-20H2,1-2H3,(H,35,41)(H,36,40)/t26-,27-/m1/s1
• InChIKey: LCQMZRDBGJAUEU-KAYWLYCHSA-N
• XLogP: 5.73
• TPSA: 123.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-3,5-dihydroxy-7-(hydroxyamino)-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?

The IUPAC name of 1-[(3R,5R)-3,5-dihydroxy-7-(hydroxyamino)-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (CID 71655138) is 1-[(3R,5R)-3,5-dihydroxy-7-(hydroxyamino)-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.

What is the SMILES notation for 1-[(3R,5R)-3,5-dihydroxy-7-(hydroxyamino)-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?

The canonical SMILES for 1-[(3R,5R)-3,5-dihydroxy-7-(hydroxyamino)-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NO.

What is the InChIKey of 1-[(3R,5R)-3,5-dihydroxy-7-(hydroxyamino)-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?

The InChIKey is LCQMZRDBGJAUEU-KAYWLYCHSA-N. The full InChI is InChI=1S/C33H36FN3O5/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)37(31)18-17-26(38)19-27(39)20-28(40)36-42/h3-16,21,26-27,38-39,42H,17-20H2,1-2H3,(H,35,41)(H,36,40)/t26-,27-/m1/s1.

What are the key properties of 1-[(3R,5R)-3,5-dihydroxy-7-(hydroxyamino)-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?

1-[(3R,5R)-3,5-dihydroxy-7-(hydroxyamino)-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 573.67 g/mol, XLogP of 5.73, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5R)-3,5-dihydroxy-7-(hydroxyamino)-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 71655138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).