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

C30H30BrN3O5S — CID 133249692

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

2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133249692) has the molecular formula C30H30BrN3O5S and a molecular weight of 624.56 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 133249692
• Molecular Formula: C30H30BrN3O5S
• Molecular Weight: 624.56 g/mol
• Exact Mass: 623.11
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C30H30BrN3O5S/c31-23-16-14-22(15-17-23)19-33(28(35)20-34-30(37)25-12-6-7-13-27(25)40(34,38)39)26(18-21-8-2-1-3-9-21)29(36)32-24-10-4-5-11-24/h1-3,6-9,12-17,24,26H,4-5,10-11,18-20H2,(H,32,36)
• InChIKey: BXOCOZVKAZYAHH-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.56
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133249692) is 2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

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

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.

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

The InChIKey is BXOCOZVKAZYAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrN3O5S/c31-23-16-14-22(15-17-23)19-33(28(35)20-34-30(37)25-12-6-7-13-27(25)40(34,38)39)26(18-21-8-2-1-3-9-21)29(36)32-24-10-4-5-11-24/h1-3,6-9,12-17,24,26H,4-5,10-11,18-20H2,(H,32,36).

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

2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 624.56 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133249692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).