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

C31H33N3O5S — CID 133247359

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

N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 133247359) has the molecular formula C31H33N3O5S and a molecular weight of 559.69 g/mol. Its IUPAC name is N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133247359
• Molecular Formula: C31H33N3O5S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.21
• IUPAC Name: N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1
• InChI: InChI=1S/C31H33N3O5S/c1-22-15-17-24(18-16-22)20-33(29(35)21-34-31(37)26-13-7-8-14-28(26)40(34,38)39)27(19-23-9-3-2-4-10-23)30(36)32-25-11-5-6-12-25/h2-4,7-10,13-18,25,27H,5-6,11-12,19-21H2,1H3,(H,32,36)
• InChIKey: VDZXDJKGXVQGLD-UHFFFAOYSA-N
• XLogP: 3.84
• 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	559.69
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide (CID 133247359) is N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1.

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

The InChIKey is VDZXDJKGXVQGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5S/c1-22-15-17-24(18-16-22)20-33(29(35)21-34-31(37)26-13-7-8-14-28(26)40(34,38)39)27(19-23-9-3-2-4-10-23)30(36)32-25-11-5-6-12-25/h2-4,7-10,13-18,25,27H,5-6,11-12,19-21H2,1H3,(H,32,36).

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

N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 559.69 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133247359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).