2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide

C32H35N3O5S — CID 133175852

About 2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133175852) has the molecular formula C32H35N3O5S and a molecular weight of 573.72 g/mol. Its IUPAC name is 2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 133175852
• Molecular Formula: C32H35N3O5S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.23
• IUPAC Name: 2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C32H35N3O5S/c36-30(20-21-35-32(38)27-18-10-11-19-29(27)41(35,39)40)34(23-25-14-6-2-7-15-25)28(22-24-12-4-1-5-13-24)31(37)33-26-16-8-3-9-17-26/h1-2,4-7,10-15,18-19,26,28H,3,8-9,16-17,20-23H2,(H,33,37)
• InChIKey: FTDBCDVFAYMMQP-UHFFFAOYSA-N
• XLogP: 4.31
• 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	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133175852) is 2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide.

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

The canonical SMILES for 2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O.

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

The InChIKey is FTDBCDVFAYMMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5S/c36-30(20-21-35-32(38)27-18-10-11-19-29(27)41(35,39)40)34(23-25-14-6-2-7-15-25)28(22-24-12-4-1-5-13-24)31(37)33-26-16-8-3-9-17-26/h1-2,4-7,10-15,18-19,26,28H,3,8-9,16-17,20-23H2,(H,33,37).

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

2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 573.72 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133175852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).