N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide

C34H42BrN3O4S — CID 100640156

About N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide

N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 100640156) has the molecular formula C34H42BrN3O4S and a molecular weight of 668.70 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
• PubChem CID: 100640156
• Molecular Formula: C34H42BrN3O4S
• Molecular Weight: 668.70 g/mol
• Exact Mass: 667.21
• IUPAC Name: N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
• SMILES: Cc1ccccc1N(CCCC(=O)N(Cc1ccc(Br)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O
• InChI: InChI=1S/C34H42BrN3O4S/c1-26-12-9-10-17-31(26)38(43(2,41)42)23-11-18-33(39)37(25-28-19-21-29(35)22-20-28)32(24-27-13-5-3-6-14-27)34(40)36-30-15-7-4-8-16-30/h3,5-6,9-10,12-14,17,19-22,30,32H,4,7-8,11,15-16,18,23-25H2,1-2H3,(H,36,40)/t32-/m0/s1
• InChIKey: LENXYFUMTVPZAP-YTTGMZPUSA-N
• XLogP: 6.39
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.70
LogP ≤ 5	6.39
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-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide (CID 100640156) is N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide.

What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?

The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide is Cc1ccccc1N(CCCC(=O)N(Cc1ccc(Br)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O.

What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?

The InChIKey is LENXYFUMTVPZAP-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H42BrN3O4S/c1-26-12-9-10-17-31(26)38(43(2,41)42)23-11-18-33(39)37(25-28-19-21-29(35)22-20-28)32(24-27-13-5-3-6-14-27)34(40)36-30-15-7-4-8-16-30/h3,5-6,9-10,12-14,17,19-22,30,32H,4,7-8,11,15-16,18,23-25H2,1-2H3,(H,36,40)/t32-/m0/s1.

What are the key properties of N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?

N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 668.70 g/mol, XLogP of 6.39, 13 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-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100640156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).