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

C34H42BrN3O5S — CID 133253097

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

N-[(3-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 133253097) has the molecular formula C34H42BrN3O5S and a molecular weight of 684.70 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
• PubChem CID: 133253097
• Molecular Formula: C34H42BrN3O5S
• Molecular Weight: 684.70 g/mol
• Exact Mass: 683.20
• IUPAC Name: N-[(3-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
• SMILES: COc1ccc(N(CCCC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
• InChI: InChI=1S/C34H42BrN3O5S/c1-43-31-20-18-30(19-21-31)38(44(2,41)42)22-10-17-33(39)37(25-27-13-9-14-28(35)23-27)32(24-26-11-5-3-6-12-26)34(40)36-29-15-7-4-8-16-29/h3,5-6,9,11-14,18-21,23,29,32H,4,7-8,10,15-17,22,24-25H2,1-2H3,(H,36,40)
• InChIKey: UKIWUSNOVJPJSB-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.70
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(3-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide (CID 133253097) is N-[(3-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide is COc1ccc(N(CCCC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1.

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

The InChIKey is UKIWUSNOVJPJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42BrN3O5S/c1-43-31-20-18-30(19-21-31)38(44(2,41)42)22-10-17-33(39)37(25-27-13-9-14-28(35)23-27)32(24-26-11-5-3-6-12-26)34(40)36-29-15-7-4-8-16-29/h3,5-6,9,11-14,18-21,23,29,32H,4,7-8,10,15-17,22,24-25H2,1-2H3,(H,36,40).

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

N-[(3-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 684.70 g/mol, XLogP of 6.09, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133253097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).