2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[3-(2-methyl-1,3-dithiolan-2-yl)-3-oxopropanoyl]amino]phenyl]butanamide

C33H45ClN2O4S2 — CID 139624753

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[3-(2-methyl-1,3-dithiolan-2-yl)-3-oxopropanoyl]amino]phenyl]butanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[3-(2-methyl-1,3-dithiolan-2-yl)-3-oxopropanoyl]amino]phenyl]butanamide (PubChem CID 139624753) has the molecular formula C33H45ClN2O4S2 and a molecular weight of 633.32 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[3-(2-methyl-1,3-dithiolan-2-yl)-3-oxopropanoyl]amino]phenyl]butanamide.

Molecular Properties

• Compound Name: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[3-(2-methyl-1,3-dithiolan-2-yl)-3-oxopropanoyl]amino]phenyl]butanamide
• PubChem CID: 139624753
• Molecular Formula: C33H45ClN2O4S2
• Molecular Weight: 633.32 g/mol
• Exact Mass: 632.25
• IUPAC Name: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[3-(2-methyl-1,3-dithiolan-2-yl)-3-oxopropanoyl]amino]phenyl]butanamide
• SMILES: CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(NC(=O)CC(=O)C2(C)SCCS2)c1
• InChI: InChI=1S/C33H45ClN2O4S2/c1-9-26(40-27-15-12-21(31(4,5)10-2)18-23(27)32(6,7)11-3)30(39)35-22-13-14-24(34)25(19-22)36-29(38)20-28(37)33(8)41-16-17-42-33/h12-15,18-19,26H,9-11,16-17,20H2,1-8H3,(H,35,39)(H,36,38)
• InChIKey: HQHKLHYOMNQAAH-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.32
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[3-(2-methyl-1,3-dithiolan-2-yl)-3-oxopropanoyl]amino]phenyl]butanamide?

The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[3-(2-methyl-1,3-dithiolan-2-yl)-3-oxopropanoyl]amino]phenyl]butanamide (CID 139624753) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[3-(2-methyl-1,3-dithiolan-2-yl)-3-oxopropanoyl]amino]phenyl]butanamide.

What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[3-(2-methyl-1,3-dithiolan-2-yl)-3-oxopropanoyl]amino]phenyl]butanamide?

The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[3-(2-methyl-1,3-dithiolan-2-yl)-3-oxopropanoyl]amino]phenyl]butanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(NC(=O)CC(=O)C2(C)SCCS2)c1.

What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[3-(2-methyl-1,3-dithiolan-2-yl)-3-oxopropanoyl]amino]phenyl]butanamide?

The InChIKey is HQHKLHYOMNQAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45ClN2O4S2/c1-9-26(40-27-15-12-21(31(4,5)10-2)18-23(27)32(6,7)11-3)30(39)35-22-13-14-24(34)25(19-22)36-29(38)20-28(37)33(8)41-16-17-42-33/h12-15,18-19,26H,9-11,16-17,20H2,1-8H3,(H,35,39)(H,36,38).

What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[3-(2-methyl-1,3-dithiolan-2-yl)-3-oxopropanoyl]amino]phenyl]butanamide?

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[3-(2-methyl-1,3-dithiolan-2-yl)-3-oxopropanoyl]amino]phenyl]butanamide has a molecular weight of 633.32 g/mol, XLogP of 8.61, 13 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-[4-chloro-3-[[3-(2-methyl-1,3-dithiolan-2-yl)-3-oxopropanoyl]amino]phenyl]butanamide is sourced from PubChem (CID 139624753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).