N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide

C32H40FN3O4S — CID 133147714

About N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide

N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 133147714) has the molecular formula C32H40FN3O4S and a molecular weight of 581.75 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
• PubChem CID: 133147714
• Molecular Formula: C32H40FN3O4S
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.27
• IUPAC Name: N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
• SMILES: Cc1ccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1
• InChI: InChI=1S/C32H40FN3O4S/c1-24-17-19-26(20-18-24)23-35(29(31(38)34-32(2,3)4)22-25-12-7-6-8-13-25)30(37)16-11-21-36(41(5,39)40)28-15-10-9-14-27(28)33/h6-10,12-15,17-20,29H,11,16,21-23H2,1-5H3,(H,34,38)
• InChIKey: PXDPVMPBBLFHJG-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?

The IUPAC name of N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide (CID 133147714) is N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide.

What is the SMILES notation for N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?

The canonical SMILES for N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide is Cc1ccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1.

What is the InChIKey of N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?

The InChIKey is PXDPVMPBBLFHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN3O4S/c1-24-17-19-26(20-18-24)23-35(29(31(38)34-32(2,3)4)22-25-12-7-6-8-13-25)30(37)16-11-21-36(41(5,39)40)28-15-10-9-14-27(28)33/h6-10,12-15,17-20,29H,11,16,21-23H2,1-5H3,(H,34,38).

What are the key properties of N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?

N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 581.75 g/mol, XLogP of 5.24, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 133147714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).