N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

C33H40F3N3O4S — CID 125107177

About N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (PubChem CID 125107177) has the molecular formula C33H40F3N3O4S and a molecular weight of 631.76 g/mol. Its IUPAC name is N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
• PubChem CID: 125107177
• Molecular Formula: C33H40F3N3O4S
• Molecular Weight: 631.76 g/mol
• Exact Mass: 631.27
• IUPAC Name: N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
• SMILES: Cc1ccccc1CN(C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C33H40F3N3O4S/c1-24-13-9-10-16-26(24)23-38(29(31(41)37-32(2,3)4)21-25-14-7-6-8-15-25)30(40)19-12-20-39(44(5,42)43)28-18-11-17-27(22-28)33(34,35)36/h6-11,13-18,22,29H,12,19-21,23H2,1-5H3,(H,37,41)/t29-/m1/s1
• InChIKey: MKQMSHOYDHDGMU-GDLZYMKVSA-N
• XLogP: 6.11
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.76
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (CID 125107177) is N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

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

The canonical SMILES for N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is Cc1ccccc1CN(C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C.

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

The InChIKey is MKQMSHOYDHDGMU-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H40F3N3O4S/c1-24-13-9-10-16-26(24)23-38(29(31(41)37-32(2,3)4)21-25-14-7-6-8-15-25)30(40)19-12-20-39(44(5,42)43)28-18-11-17-27(22-28)33(34,35)36/h6-11,13-18,22,29H,12,19-21,23H2,1-5H3,(H,37,41)/t29-/m1/s1.

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

N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide has a molecular weight of 631.76 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is sourced from PubChem (CID 125107177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).