2-[bis(dimethylamino)phosphanyloxy]-N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide

C37H58ClN4O5P — CID 88800596

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

2-[bis(dimethylamino)phosphanyloxy]-N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide (PubChem CID 88800596) has the molecular formula C37H58ClN4O5P and a molecular weight of 705.32 g/mol. Its IUPAC name is 2-[bis(dimethylamino)phosphanyloxy]-N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

• Compound Name: 2-[bis(dimethylamino)phosphanyloxy]-N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide
• PubChem CID: 88800596
• Molecular Formula: C37H58ClN4O5P
• Molecular Weight: 705.32 g/mol
• Exact Mass: 704.38
• IUPAC Name: 2-[bis(dimethylamino)phosphanyloxy]-N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide
• SMILES: CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cccc(NC(=O)C(Cl)(OP(N(C)C)N(C)C)C(=O)C(C)(C)C)c1
• InChI: InChI=1S/C37H58ClN4O5P/c1-15-29(46-30-22-21-25(35(7,8)16-2)23-28(30)36(9,10)17-3)31(43)39-26-19-18-20-27(24-26)40-33(45)37(38,32(44)34(4,5)6)47-48(41(11)12)42(13)14/h18-24,29H,15-17H2,1-14H3,(H,39,43)(H,40,45)
• InChIKey: IJDSXAGDEPIBQF-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.32
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[bis(dimethylamino)phosphanyloxy]-N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide (CID 88800596) is 2-[bis(dimethylamino)phosphanyloxy]-N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide.

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

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

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

The InChIKey is IJDSXAGDEPIBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58ClN4O5P/c1-15-29(46-30-22-21-25(35(7,8)16-2)23-28(30)36(9,10)17-3)31(43)39-26-19-18-20-27(24-26)40-33(45)37(38,32(44)34(4,5)6)47-48(41(11)12)42(13)14/h18-24,29H,15-17H2,1-14H3,(H,39,43)(H,40,45).

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

2-[bis(dimethylamino)phosphanyloxy]-N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide has a molecular weight of 705.32 g/mol, XLogP of 8.71, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis(dimethylamino)phosphanyloxy]-N-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 88800596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).