N-benzyl-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C33H43N3O4S — CID 100741487

About N-benzyl-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

N-benzyl-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 100741487) has the molecular formula C33H43N3O4S and a molecular weight of 577.79 g/mol. Its IUPAC name is N-benzyl-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-benzyl-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 100741487
• Molecular Formula: C33H43N3O4S
• Molecular Weight: 577.79 g/mol
• Exact Mass: 577.30
• IUPAC Name: N-benzyl-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CCc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)cc1
• InChI: InChI=1S/C33H43N3O4S/c1-5-27-18-20-30(21-19-27)36(41(4,39)40)22-12-17-32(37)35(25-29-15-10-7-11-16-29)31(33(38)34-24-26(2)3)23-28-13-8-6-9-14-28/h6-11,13-16,18-21,26,31H,5,12,17,22-25H2,1-4H3,(H,34,38)/t31-/m0/s1
• InChIKey: DMKUSVKYCMBTSV-HKBQPEDESA-N
• XLogP: 5.21
• 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	577.79
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of N-benzyl-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 100741487) is N-benzyl-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

What is the SMILES notation for N-benzyl-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The canonical SMILES for N-benzyl-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CCc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)cc1.

What is the InChIKey of N-benzyl-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The InChIKey is DMKUSVKYCMBTSV-HKBQPEDESA-N. The full InChI is InChI=1S/C33H43N3O4S/c1-5-27-18-20-30(21-19-27)36(41(4,39)40)22-12-17-32(37)35(25-29-15-10-7-11-16-29)31(33(38)34-24-26(2)3)23-28-13-8-6-9-14-28/h6-11,13-16,18-21,26,31H,5,12,17,22-25H2,1-4H3,(H,34,38)/t31-/m0/s1.

What are the key properties of N-benzyl-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

N-benzyl-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 577.79 g/mol, XLogP of 5.21, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 100741487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).