5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloro-2-(2,5-dihydroxypyrrol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanamide

C37H50ClN3O6 — CID 54221779

About 5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloro-2-(2,5-dihydroxypyrrol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanamide

5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloro-2-(2,5-dihydroxypyrrol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanamide (PubChem CID 54221779) has the molecular formula C37H50ClN3O6 and a molecular weight of 668.28 g/mol. Its IUPAC name is 5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloro-2-(2,5-dihydroxypyrrol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanamide.

Molecular Properties

• Compound Name: 5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloro-2-(2,5-dihydroxypyrrol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanamide
• PubChem CID: 54221779
• Molecular Formula: C37H50ClN3O6
• Molecular Weight: 668.28 g/mol
• Exact Mass: 667.34
• IUPAC Name: 5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloro-2-(2,5-dihydroxypyrrol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanamide
• SMILES: CCC(C)(C)c1ccc(OCCCC(=O)NCC(C)(C)C(=O)C(Cl)(C(=O)Nc2ccccc2)n2c(O)ccc2O)c(C(C)(C)CC)c1
• InChI: InChI=1S/C37H50ClN3O6/c1-9-34(3,4)25-18-19-28(27(23-25)35(5,6)10-2)47-22-14-17-29(42)39-24-36(7,8)32(45)37(38,41-30(43)20-21-31(41)44)33(46)40-26-15-12-11-13-16-26/h11-13,15-16,18-21,23,43-44H,9-10,14,17,22,24H2,1-8H3,(H,39,42)(H,40,46)
• InChIKey: QDCBNVNEZMEEQD-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 129.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.28
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloro-2-(2,5-dihydroxypyrrol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanamide?

The IUPAC name of 5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloro-2-(2,5-dihydroxypyrrol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanamide (CID 54221779) is 5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloro-2-(2,5-dihydroxypyrrol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanamide.

What is the SMILES notation for 5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloro-2-(2,5-dihydroxypyrrol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanamide?

The canonical SMILES for 5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloro-2-(2,5-dihydroxypyrrol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanamide is CCC(C)(C)c1ccc(OCCCC(=O)NCC(C)(C)C(=O)C(Cl)(C(=O)Nc2ccccc2)n2c(O)ccc2O)c(C(C)(C)CC)c1.

What is the InChIKey of 5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloro-2-(2,5-dihydroxypyrrol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanamide?

The InChIKey is QDCBNVNEZMEEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50ClN3O6/c1-9-34(3,4)25-18-19-28(27(23-25)35(5,6)10-2)47-22-14-17-29(42)39-24-36(7,8)32(45)37(38,41-30(43)20-21-31(41)44)33(46)40-26-15-12-11-13-16-26/h11-13,15-16,18-21,23,43-44H,9-10,14,17,22,24H2,1-8H3,(H,39,42)(H,40,46).

What are the key properties of 5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloro-2-(2,5-dihydroxypyrrol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanamide?

5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloro-2-(2,5-dihydroxypyrrol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanamide has a molecular weight of 668.28 g/mol, XLogP of 7.38, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloro-2-(2,5-dihydroxypyrrol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanamide is sourced from PubChem (CID 54221779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).