4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C34H40BrN3O6S — CID 100638032

About 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 100638032) has the molecular formula C34H40BrN3O6S and a molecular weight of 698.68 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 100638032
• Molecular Formula: C34H40BrN3O6S
• Molecular Weight: 698.68 g/mol
• Exact Mass: 697.18
• IUPAC Name: 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CS(=O)(=O)N(CCCC(=O)N(Cc1ccc(Br)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H40BrN3O6S/c1-45(41,42)38(29-18-19-31-32(22-29)44-24-43-31)20-8-13-33(39)37(23-26-14-16-27(35)17-15-26)30(21-25-9-4-2-5-10-25)34(40)36-28-11-6-3-7-12-28/h2,4-5,9-10,14-19,22,28,30H,3,6-8,11-13,20-21,23-24H2,1H3,(H,36,40)/t30-/m0/s1
• InChIKey: XBAFQQZFEJRSPK-PMERELPUSA-N
• XLogP: 5.81
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.68
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 100638032) is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

What is the SMILES notation for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The canonical SMILES for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CS(=O)(=O)N(CCCC(=O)N(Cc1ccc(Br)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2.

What is the InChIKey of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The InChIKey is XBAFQQZFEJRSPK-PMERELPUSA-N. The full InChI is InChI=1S/C34H40BrN3O6S/c1-45(41,42)38(29-18-19-31-32(22-29)44-24-43-31)20-8-13-33(39)37(23-26-14-16-27(35)17-15-26)30(21-25-9-4-2-5-10-25)34(40)36-28-11-6-3-7-12-28/h2,4-5,9-10,14-19,22,28,30H,3,6-8,11-13,20-21,23-24H2,1H3,(H,36,40)/t30-/m0/s1.

What are the key properties of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 698.68 g/mol, XLogP of 5.81, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 100638032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).