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

C32H35N3O5S — CID 133263950

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

N-cyclopentyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide (PubChem CID 133263950) has the molecular formula C32H35N3O5S and a molecular weight of 573.72 g/mol. Its IUPAC name is N-cyclopentyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
• PubChem CID: 133263950
• Molecular Formula: C32H35N3O5S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.23
• IUPAC Name: N-cyclopentyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccccc1CN(C(=O)CCN1C(=O)c2ccccc2S1(=O)=O)C(Cc1ccccc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C32H35N3O5S/c1-23-11-5-6-14-25(23)22-34(28(21-24-12-3-2-4-13-24)31(37)33-26-15-7-8-16-26)30(36)19-20-35-32(38)27-17-9-10-18-29(27)41(35,39)40/h2-6,9-14,17-18,26,28H,7-8,15-16,19-22H2,1H3,(H,33,37)
• InChIKey: DGMHVVXTEUICOS-UHFFFAOYSA-N
• XLogP: 4.23
• 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	573.72
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-cyclopentyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide (CID 133263950) is N-cyclopentyl-2-[(2-methylphenyl)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-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-cyclopentyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide is Cc1ccccc1CN(C(=O)CCN1C(=O)c2ccccc2S1(=O)=O)C(Cc1ccccc1)C(=O)NC1CCCC1.

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

The InChIKey is DGMHVVXTEUICOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5S/c1-23-11-5-6-14-25(23)22-34(28(21-24-12-3-2-4-13-24)31(37)33-26-15-7-8-16-26)30(36)19-20-35-32(38)27-17-9-10-18-29(27)41(35,39)40/h2-6,9-14,17-18,26,28H,7-8,15-16,19-22H2,1H3,(H,33,37).

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

N-cyclopentyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 573.72 g/mol, XLogP of 4.23, 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-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133263950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).