N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide

C29H40BrN3O4S — CID 100570704

About N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide

N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide (PubChem CID 100570704) has the molecular formula C29H40BrN3O4S and a molecular weight of 606.63 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
• PubChem CID: 100570704
• Molecular Formula: C29H40BrN3O4S
• Molecular Weight: 606.63 g/mol
• Exact Mass: 605.19
• IUPAC Name: N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
• SMILES: CCc1ccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
• InChI: InChI=1S/C29H40BrN3O4S/c1-4-23-14-18-27(19-15-23)33(38(3,36)37)20-8-11-28(34)32(21-24-12-16-25(30)17-13-24)22(2)29(35)31-26-9-6-5-7-10-26/h12-19,22,26H,4-11,20-21H2,1-3H3,(H,31,35)/t22-/m0/s1
• InChIKey: HSCQCQXBFRVRQR-QFIPXVFZSA-N
• XLogP: 5.42
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.63
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide (CID 100570704) is N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide.

What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide?

The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide is CCc1ccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1.

What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide?

The InChIKey is HSCQCQXBFRVRQR-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H40BrN3O4S/c1-4-23-14-18-27(19-15-23)33(38(3,36)37)20-8-11-28(34)32(21-24-12-16-25(30)17-13-24)22(2)29(35)31-26-9-6-5-7-10-26/h12-19,22,26H,4-11,20-21H2,1-3H3,(H,31,35)/t22-/m0/s1.

What are the key properties of N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide?

N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 606.63 g/mol, XLogP of 5.42, 12 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-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100570704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).