[2-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-phenylbutyl]-[[4-[(2-methoxyphenyl)methyl]phenyl]methyl]phosphinic acid

C33H43N2O5P — CID 74991938

About [2-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-phenylbutyl]-[[4-[(2-methoxyphenyl)methyl]phenyl]methyl]phosphinic acid

[2-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-phenylbutyl]-[[4-[(2-methoxyphenyl)methyl]phenyl]methyl]phosphinic acid (PubChem CID 74991938) has the molecular formula C33H43N2O5P and a molecular weight of 578.69 g/mol. Its IUPAC name is [2-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-phenylbutyl]-[[4-[(2-methoxyphenyl)methyl]phenyl]methyl]phosphinic acid.

Molecular Properties

• Compound Name: [2-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-phenylbutyl]-[[4-[(2-methoxyphenyl)methyl]phenyl]methyl]phosphinic acid
• PubChem CID: 74991938
• Molecular Formula: C33H43N2O5P
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.29
• IUPAC Name: [2-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-phenylbutyl]-[[4-[(2-methoxyphenyl)methyl]phenyl]methyl]phosphinic acid
• SMILES: CNC(=O)C(NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2OC)cc1)C(C)(C)C
• InChI: InChI=1S/C33H43N2O5P/c1-33(2,3)30(32(37)34-4)35-31(36)28(20-19-24-11-7-6-8-12-24)23-41(38,39)22-26-17-15-25(16-18-26)21-27-13-9-10-14-29(27)40-5/h6-18,28,30H,19-23H2,1-5H3,(H,34,37)(H,35,36)(H,38,39)
• InChIKey: WFQFQAQNCYHBTC-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-phenylbutyl]-[[4-[(2-methoxyphenyl)methyl]phenyl]methyl]phosphinic acid?

The IUPAC name of [2-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-phenylbutyl]-[[4-[(2-methoxyphenyl)methyl]phenyl]methyl]phosphinic acid (CID 74991938) is [2-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-phenylbutyl]-[[4-[(2-methoxyphenyl)methyl]phenyl]methyl]phosphinic acid.

What is the SMILES notation for [2-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-phenylbutyl]-[[4-[(2-methoxyphenyl)methyl]phenyl]methyl]phosphinic acid?

The canonical SMILES for [2-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-phenylbutyl]-[[4-[(2-methoxyphenyl)methyl]phenyl]methyl]phosphinic acid is CNC(=O)C(NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2OC)cc1)C(C)(C)C.

What is the InChIKey of [2-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-phenylbutyl]-[[4-[(2-methoxyphenyl)methyl]phenyl]methyl]phosphinic acid?

The InChIKey is WFQFQAQNCYHBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N2O5P/c1-33(2,3)30(32(37)34-4)35-31(36)28(20-19-24-11-7-6-8-12-24)23-41(38,39)22-26-17-15-25(16-18-26)21-27-13-9-10-14-29(27)40-5/h6-18,28,30H,19-23H2,1-5H3,(H,34,37)(H,35,36)(H,38,39).

What are the key properties of [2-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-phenylbutyl]-[[4-[(2-methoxyphenyl)methyl]phenyl]methyl]phosphinic acid?

[2-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-phenylbutyl]-[[4-[(2-methoxyphenyl)methyl]phenyl]methyl]phosphinic acid has a molecular weight of 578.69 g/mol, XLogP of 5.58, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-phenylbutyl]-[[4-[(2-methoxyphenyl)methyl]phenyl]methyl]phosphinic acid is sourced from PubChem (CID 74991938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).