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

C31H32FN3O5S — CID 133248790

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

N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide (PubChem CID 133248790) has the molecular formula C31H32FN3O5S and a molecular weight of 577.68 g/mol. Its IUPAC name is N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
• PubChem CID: 133248790
• Molecular Formula: C31H32FN3O5S
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.20
• IUPAC Name: N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
• SMILES: O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C31H32FN3O5S/c32-26-16-8-4-12-23(26)21-34(27(20-22-10-2-1-3-11-22)30(37)33-24-13-5-6-14-24)29(36)18-19-35-31(38)25-15-7-9-17-28(25)41(35,39)40/h1-4,7-12,15-17,24,27H,5-6,13-14,18-21H2,(H,33,37)
• InChIKey: NVGQVQMBWFRTBI-UHFFFAOYSA-N
• XLogP: 4.06
• 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	577.68
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide (CID 133248790) is N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide is O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O.

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

The InChIKey is NVGQVQMBWFRTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O5S/c32-26-16-8-4-12-23(26)21-34(27(20-22-10-2-1-3-11-22)30(37)33-24-13-5-6-14-24)29(36)18-19-35-31(38)25-15-7-9-17-28(25)41(35,39)40/h1-4,7-12,15-17,24,27H,5-6,13-14,18-21H2,(H,33,37).

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

N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 577.68 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133248790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).