N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide

C35H42BrN3O6S — CID 125078575

About N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide

N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide (PubChem CID 125078575) has the molecular formula C35H42BrN3O6S and a molecular weight of 712.71 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide
• PubChem CID: 125078575
• Molecular Formula: C35H42BrN3O6S
• Molecular Weight: 712.71 g/mol
• Exact Mass: 711.20
• IUPAC Name: N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide
• SMILES: CS(=O)(=O)N(CCCC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C35H42BrN3O6S/c1-46(42,43)39(30-18-19-32-33(24-30)45-22-21-44-32)20-8-13-34(40)38(25-27-14-16-28(36)17-15-27)31(23-26-9-4-2-5-10-26)35(41)37-29-11-6-3-7-12-29/h2,4-5,9-10,14-19,24,29,31H,3,6-8,11-13,20-23,25H2,1H3,(H,37,41)/t31-/m1/s1
• InChIKey: LHLKNOFMQRWXAA-WJOKGBTCSA-N
• XLogP: 5.86
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.71
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide?

The IUPAC name of N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide (CID 125078575) is N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide.

What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide?

The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide is CS(=O)(=O)N(CCCC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide?

The InChIKey is LHLKNOFMQRWXAA-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H42BrN3O6S/c1-46(42,43)39(30-18-19-32-33(24-30)45-22-21-44-32)20-8-13-34(40)38(25-27-14-16-28(36)17-15-27)31(23-26-9-4-2-5-10-26)35(41)37-29-11-6-3-7-12-29/h2,4-5,9-10,14-19,24,29,31H,3,6-8,11-13,20-23,25H2,1H3,(H,37,41)/t31-/m1/s1.

What are the key properties of N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide?

N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide has a molecular weight of 712.71 g/mol, XLogP of 5.86, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide is sourced from PubChem (CID 125078575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).