N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide

C31H36Cl2FN3O4S — CID 133263126

About N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide

N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide (PubChem CID 133263126) has the molecular formula C31H36Cl2FN3O4S and a molecular weight of 636.62 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
• PubChem CID: 133263126
• Molecular Formula: C31H36Cl2FN3O4S
• Molecular Weight: 636.62 g/mol
• Exact Mass: 635.18
• IUPAC Name: N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
• SMILES: CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C31H36Cl2FN3O4S/c1-31(2,3)35-30(39)28(19-22-11-6-5-7-12-22)36(21-23-13-8-9-14-26(23)34)29(38)15-10-18-37(42(4,40)41)27-20-24(32)16-17-25(27)33/h5-9,11-14,16-17,20,28H,10,15,18-19,21H2,1-4H3,(H,35,39)
• InChIKey: XXRCXOWIKDSGLJ-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.62
LogP ≤ 5	6.23
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-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?

The IUPAC name of N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide (CID 133263126) is N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide.

What is the SMILES notation for N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?

The canonical SMILES for N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O.

What is the InChIKey of N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?

The InChIKey is XXRCXOWIKDSGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2FN3O4S/c1-31(2,3)35-30(39)28(19-22-11-6-5-7-12-22)36(21-23-13-8-9-14-26(23)34)29(38)15-10-18-37(42(4,40)41)27-20-24(32)16-17-25(27)33/h5-9,11-14,16-17,20,28H,10,15,18-19,21H2,1-4H3,(H,35,39).

What are the key properties of N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?

N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide has a molecular weight of 636.62 g/mol, XLogP of 6.23, 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-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 133263126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).