2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide

C52H72N2O4S2 — CID 11828951

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide (PubChem CID 11828951) has the molecular formula C52H72N2O4S2 and a molecular weight of 853.29 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide.

Molecular Properties

• Compound Name: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide
• PubChem CID: 11828951
• Molecular Formula: C52H72N2O4S2
• Molecular Weight: 853.29 g/mol
• Exact Mass: 852.49
• IUPAC Name: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide
• SMILES: CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccccc1SSc1ccccc1NC(=O)C(CC)Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC
• InChI: InChI=1S/C52H72N2O4S2/c1-15-41(57-43-31-29-35(49(7,8)17-3)33-37(43)51(11,12)19-5)47(55)53-39-25-21-23-27-45(39)59-60-46-28-24-22-26-40(46)54-48(56)42(16-2)58-44-32-30-36(50(9,10)18-4)34-38(44)52(13,14)20-6/h21-34,41-42H,15-20H2,1-14H3,(H,53,55)(H,54,56)
• InChIKey: JXRANXZCDMYNCH-UHFFFAOYSA-N
• XLogP: 14.83
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.29
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide?

The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide (CID 11828951) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide.

What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide?

The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccccc1SSc1ccccc1NC(=O)C(CC)Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC.

What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide?

The InChIKey is JXRANXZCDMYNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72N2O4S2/c1-15-41(57-43-31-29-35(49(7,8)17-3)33-37(43)51(11,12)19-5)47(55)53-39-25-21-23-27-45(39)59-60-46-28-24-22-26-40(46)54-48(56)42(16-2)58-44-32-30-36(50(9,10)18-4)34-38(44)52(13,14)20-6/h21-34,41-42H,15-20H2,1-14H3,(H,53,55)(H,54,56).

What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide?

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide has a molecular weight of 853.29 g/mol, XLogP of 14.83, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide is sourced from PubChem (CID 11828951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).