2-(1-benzyl-3-oxido-5-oxo-2-phenyltriazolidin-4-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide

C48H59ClN5O6- — CID 88694689

About 2-(1-benzyl-3-oxido-5-oxo-2-phenyltriazolidin-4-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide

2-(1-benzyl-3-oxido-5-oxo-2-phenyltriazolidin-4-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide (PubChem CID 88694689) has the molecular formula C48H59ClN5O6- and a molecular weight of 837.48 g/mol. Its IUPAC name is 2-(1-benzyl-3-oxido-5-oxo-2-phenyltriazolidin-4-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

• Compound Name: 2-(1-benzyl-3-oxido-5-oxo-2-phenyltriazolidin-4-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide
• PubChem CID: 88694689
• Molecular Formula: C48H59ClN5O6-
• Molecular Weight: 837.48 g/mol
• Exact Mass: 836.42
• IUPAC Name: 2-(1-benzyl-3-oxido-5-oxo-2-phenyltriazolidin-4-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide
• SMILES: CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)C2C(=O)N(Cc3ccccc3)N(c3ccccc3)N2[O-])c1
• InChI: InChI=1S/C48H59ClN5O6/c1-11-38(60-39-27-24-32(47(7,8)12-2)28-35(39)48(9,10)13-3)43(56)50-33-25-26-36(49)37(29-33)51-44(57)40(42(55)46(4,5)6)41-45(58)52(30-31-20-16-14-17-21-31)53(54(41)59)34-22-18-15-19-23-34/h14-29,38,40-41H,11-13,30H2,1-10H3,(H,50,56)(H,51,57)/q-1
• InChIKey: SWCVRBOZULCEMJ-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.48
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-3-oxido-5-oxo-2-phenyltriazolidin-4-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide?

The IUPAC name of 2-(1-benzyl-3-oxido-5-oxo-2-phenyltriazolidin-4-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide (CID 88694689) is 2-(1-benzyl-3-oxido-5-oxo-2-phenyltriazolidin-4-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide.

What is the SMILES notation for 2-(1-benzyl-3-oxido-5-oxo-2-phenyltriazolidin-4-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide?

The canonical SMILES for 2-(1-benzyl-3-oxido-5-oxo-2-phenyltriazolidin-4-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)C2C(=O)N(Cc3ccccc3)N(c3ccccc3)N2[O-])c1.

What is the InChIKey of 2-(1-benzyl-3-oxido-5-oxo-2-phenyltriazolidin-4-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide?

The InChIKey is SWCVRBOZULCEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59ClN5O6/c1-11-38(60-39-27-24-32(47(7,8)12-2)28-35(39)48(9,10)13-3)43(56)50-33-25-26-36(49)37(29-33)51-44(57)40(42(55)46(4,5)6)41-45(58)52(30-31-20-16-14-17-21-31)53(54(41)59)34-22-18-15-19-23-34/h14-29,38,40-41H,11-13,30H2,1-10H3,(H,50,56)(H,51,57)/q-1.

What are the key properties of 2-(1-benzyl-3-oxido-5-oxo-2-phenyltriazolidin-4-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide?

2-(1-benzyl-3-oxido-5-oxo-2-phenyltriazolidin-4-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide has a molecular weight of 837.48 g/mol, XLogP of 10.23, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzyl-3-oxido-5-oxo-2-phenyltriazolidin-4-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 88694689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).