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

C34H45N3O4S — CID 125098165

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

N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 125098165) has the molecular formula C34H45N3O4S and a molecular weight of 591.82 g/mol. Its IUPAC name is N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
• PubChem CID: 125098165
• Molecular Formula: C34H45N3O4S
• Molecular Weight: 591.82 g/mol
• Exact Mass: 591.31
• IUPAC Name: N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
• SMILES: CCc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1
• InChI: InChI=1S/C34H45N3O4S/c1-7-27-18-20-30(21-19-27)37(42(6,40)41)22-12-17-32(38)36(25-29-16-11-13-26(2)23-29)31(33(39)35-34(3,4)5)24-28-14-9-8-10-15-28/h8-11,13-16,18-21,23,31H,7,12,17,22,24-25H2,1-6H3,(H,35,39)/t31-/m1/s1
• InChIKey: FRUFNUPPGCXAOZ-WJOKGBTCSA-N
• XLogP: 5.66
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.82
LogP ≤ 5	5.66
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]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?

The IUPAC name of N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (CID 125098165) is N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.

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

The canonical SMILES for N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is CCc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1.

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

The InChIKey is FRUFNUPPGCXAOZ-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H45N3O4S/c1-7-27-18-20-30(21-19-27)37(42(6,40)41)22-12-17-32(38)36(25-29-16-11-13-26(2)23-29)31(33(39)35-34(3,4)5)24-28-14-9-8-10-15-28/h8-11,13-16,18-21,23,31H,7,12,17,22,24-25H2,1-6H3,(H,35,39)/t31-/m1/s1.

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

N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 591.82 g/mol, XLogP of 5.66, 13 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]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 125098165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).