N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)-4,4-dimethyl-3-oxopentanamide

C47H56ClN5O6 — CID 20553342

About N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)-4,4-dimethyl-3-oxopentanamide

N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)-4,4-dimethyl-3-oxopentanamide (PubChem CID 20553342) has the molecular formula C47H56ClN5O6 and a molecular weight of 822.45 g/mol. Its IUPAC name is N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

• Compound Name: N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)-4,4-dimethyl-3-oxopentanamide
• PubChem CID: 20553342
• Molecular Formula: C47H56ClN5O6
• Molecular Weight: 822.45 g/mol
• Exact Mass: 821.39
• IUPAC Name: N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)-4,4-dimethyl-3-oxopentanamide
• SMILES: CCC(C)(C)c1ccc(OCCCC(=O)Nc2cccc(NC(=O)C(Cl)(C(=O)C(C)(C)C)n3c(=O)n(-c4ccccc4)n(-c4ccccc4)c3=O)c2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C47H56ClN5O6/c1-10-45(6,7)32-27-28-38(37(30-32)46(8,9)11-2)59-29-19-26-39(54)49-33-20-18-21-34(31-33)50-41(56)47(48,40(55)44(3,4)5)51-42(57)52(35-22-14-12-15-23-35)53(43(51)58)36-24-16-13-17-25-36/h12-18,20-25,27-28,30-31H,10-11,19,26,29H2,1-9H3,(H,49,54)(H,50,56)
• InChIKey: WJSIBHQNSYWDNN-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 133.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.45
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)-4,4-dimethyl-3-oxopentanamide?

The IUPAC name of N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)-4,4-dimethyl-3-oxopentanamide (CID 20553342) is N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)-4,4-dimethyl-3-oxopentanamide.

What is the SMILES notation for N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)-4,4-dimethyl-3-oxopentanamide?

The canonical SMILES for N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)-4,4-dimethyl-3-oxopentanamide is CCC(C)(C)c1ccc(OCCCC(=O)Nc2cccc(NC(=O)C(Cl)(C(=O)C(C)(C)C)n3c(=O)n(-c4ccccc4)n(-c4ccccc4)c3=O)c2)c(C(C)(C)CC)c1.

What is the InChIKey of N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)-4,4-dimethyl-3-oxopentanamide?

The InChIKey is WJSIBHQNSYWDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56ClN5O6/c1-10-45(6,7)32-27-28-38(37(30-32)46(8,9)11-2)59-29-19-26-39(54)49-33-20-18-21-34(31-33)50-41(56)47(48,40(55)44(3,4)5)51-42(57)52(35-22-14-12-15-23-35)53(43(51)58)36-24-16-13-17-25-36/h12-18,20-25,27-28,30-31H,10-11,19,26,29H2,1-9H3,(H,49,54)(H,50,56).

What are the key properties of N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)-4,4-dimethyl-3-oxopentanamide?

N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)-4,4-dimethyl-3-oxopentanamide has a molecular weight of 822.45 g/mol, XLogP of 9.11, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 20553342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).