N-[(3-bromophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide

C31H34BrN3O5S — CID 133173169

About N-[(3-bromophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide

N-[(3-bromophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide (PubChem CID 133173169) has the molecular formula C31H34BrN3O5S and a molecular weight of 640.60 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
• PubChem CID: 133173169
• Molecular Formula: C31H34BrN3O5S
• Molecular Weight: 640.60 g/mol
• Exact Mass: 639.14
• IUPAC Name: N-[(3-bromophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
• SMILES: CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C31H34BrN3O5S/c1-22(2)20-33-30(37)27(19-23-10-4-3-5-11-23)34(21-24-12-8-13-25(32)18-24)29(36)16-9-17-35-31(38)26-14-6-7-15-28(26)41(35,39)40/h3-8,10-15,18,22,27H,9,16-17,19-21H2,1-2H3,(H,33,37)
• InChIKey: CISKHLWILDGRRY-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.60
LogP ≤ 5	4.79
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-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?

The IUPAC name of N-[(3-bromophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide (CID 133173169) is N-[(3-bromophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide.

What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?

The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide is CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of N-[(3-bromophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?

The InChIKey is CISKHLWILDGRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrN3O5S/c1-22(2)20-33-30(37)27(19-23-10-4-3-5-11-23)34(21-24-12-8-13-25(32)18-24)29(36)16-9-17-35-31(38)26-14-6-7-15-28(26)41(35,39)40/h3-8,10-15,18,22,27H,9,16-17,19-21H2,1-2H3,(H,33,37).

What are the key properties of N-[(3-bromophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?

N-[(3-bromophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide has a molecular weight of 640.60 g/mol, XLogP of 4.79, 12 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-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 133173169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).