N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-[5-(2-methylphenyl)tetrazol-2-yl]-3-oxopentanamide

C41H53ClN6O4 — CID 88809239

About N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-[5-(2-methylphenyl)tetrazol-2-yl]-3-oxopentanamide

N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-[5-(2-methylphenyl)tetrazol-2-yl]-3-oxopentanamide (PubChem CID 88809239) has the molecular formula C41H53ClN6O4 and a molecular weight of 729.37 g/mol. Its IUPAC name is N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-[5-(2-methylphenyl)tetrazol-2-yl]-3-oxopentanamide.

Molecular Properties

• Compound Name: N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-[5-(2-methylphenyl)tetrazol-2-yl]-3-oxopentanamide
• PubChem CID: 88809239
• Molecular Formula: C41H53ClN6O4
• Molecular Weight: 729.37 g/mol
• Exact Mass: 728.38
• IUPAC Name: N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-[5-(2-methylphenyl)tetrazol-2-yl]-3-oxopentanamide
• SMILES: CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cccc(NC(=O)C(Cl)(C(=O)C(C)(C)C)n2nnc(-c3ccccc3C)n2)c1
• InChI: InChI=1S/C41H53ClN6O4/c1-12-32(52-33-23-22-27(39(8,9)13-2)24-31(33)40(10,11)14-3)35(49)43-28-19-17-20-29(25-28)44-37(51)41(42,36(50)38(5,6)7)48-46-34(45-47-48)30-21-16-15-18-26(30)4/h15-25,32H,12-14H2,1-11H3,(H,43,49)(H,44,51)
• InChIKey: BHTBOELVSJSDOF-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 128.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.37
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-[5-(2-methylphenyl)tetrazol-2-yl]-3-oxopentanamide?

The IUPAC name of N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-[5-(2-methylphenyl)tetrazol-2-yl]-3-oxopentanamide (CID 88809239) is N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-[5-(2-methylphenyl)tetrazol-2-yl]-3-oxopentanamide.

What is the SMILES notation for N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-[5-(2-methylphenyl)tetrazol-2-yl]-3-oxopentanamide?

The canonical SMILES for N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-[5-(2-methylphenyl)tetrazol-2-yl]-3-oxopentanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cccc(NC(=O)C(Cl)(C(=O)C(C)(C)C)n2nnc(-c3ccccc3C)n2)c1.

What is the InChIKey of N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-[5-(2-methylphenyl)tetrazol-2-yl]-3-oxopentanamide?

The InChIKey is BHTBOELVSJSDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53ClN6O4/c1-12-32(52-33-23-22-27(39(8,9)13-2)24-31(33)40(10,11)14-3)35(49)43-28-19-17-20-29(25-28)44-37(51)41(42,36(50)38(5,6)7)48-46-34(45-47-48)30-21-16-15-18-26(30)4/h15-25,32H,12-14H2,1-11H3,(H,43,49)(H,44,51).

What are the key properties of N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-[5-(2-methylphenyl)tetrazol-2-yl]-3-oxopentanamide?

N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-[5-(2-methylphenyl)tetrazol-2-yl]-3-oxopentanamide has a molecular weight of 729.37 g/mol, XLogP of 8.97, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-[5-(2-methylphenyl)tetrazol-2-yl]-3-oxopentanamide is sourced from PubChem (CID 88809239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).