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

C31H37BrFN3O4S — CID 100679721

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

N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide (PubChem CID 100679721) has the molecular formula C31H37BrFN3O4S and a molecular weight of 646.62 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
• PubChem CID: 100679721
• Molecular Formula: C31H37BrFN3O4S
• Molecular Weight: 646.62 g/mol
• Exact Mass: 645.17
• IUPAC Name: N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O
• InChI: InChI=1S/C31H37BrFN3O4S/c1-3-4-20-34-31(38)29(22-24-11-6-5-7-12-24)35(23-25-16-18-26(32)19-17-25)30(37)15-10-21-36(41(2,39)40)28-14-9-8-13-27(28)33/h5-9,11-14,16-19,29H,3-4,10,15,20-23H2,1-2H3,(H,34,38)/t29-/m0/s1
• InChIKey: CCUSBCQRXPRCIU-LJAQVGFWSA-N
• XLogP: 5.69
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.62
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide (CID 100679721) is N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O.

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

The InChIKey is CCUSBCQRXPRCIU-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H37BrFN3O4S/c1-3-4-20-34-31(38)29(22-24-11-6-5-7-12-24)35(23-25-16-18-26(32)19-17-25)30(37)15-10-21-36(41(2,39)40)28-14-9-8-13-27(28)33/h5-9,11-14,16-19,29H,3-4,10,15,20-23H2,1-2H3,(H,34,38)/t29-/m0/s1.

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

N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 646.62 g/mol, XLogP of 5.69, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100679721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).