2-[(4-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide

C31H32BrN3O5S — CID 133249791

About 2-[(4-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133249791) has the molecular formula C31H32BrN3O5S and a molecular weight of 638.58 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 133249791
• Molecular Formula: C31H32BrN3O5S
• Molecular Weight: 638.58 g/mol
• Exact Mass: 637.12
• IUPAC Name: 2-[(4-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C31H32BrN3O5S/c32-24-16-14-23(15-17-24)21-34(27(20-22-8-2-1-3-9-22)30(37)33-25-10-4-5-11-25)29(36)18-19-35-31(38)26-12-6-7-13-28(26)41(35,39)40/h1-3,6-9,12-17,25,27H,4-5,10-11,18-21H2,(H,33,37)
• InChIKey: NPKMOJCAOYQROG-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.58
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133249791) is 2-[(4-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for 2-[(4-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for 2-[(4-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of 2-[(4-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is NPKMOJCAOYQROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrN3O5S/c32-24-16-14-23(15-17-24)21-34(27(20-22-8-2-1-3-9-22)30(37)33-25-10-4-5-11-25)29(36)18-19-35-31(38)26-12-6-7-13-28(26)41(35,39)40/h1-3,6-9,12-17,25,27H,4-5,10-11,18-21H2,(H,33,37).

What are the key properties of 2-[(4-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide?

2-[(4-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 638.58 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133249791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).