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

C32H35N3O5S — CID 133176094

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

N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 133176094) has the molecular formula C32H35N3O5S and a molecular weight of 573.72 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133176094
• Molecular Formula: C32H35N3O5S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.23
• IUPAC Name: N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccccc1CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(Cc1ccccc1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C32H35N3O5S/c1-23-12-8-9-15-25(23)21-34(30(36)22-35-32(38)27-18-10-11-19-29(27)41(35,39)40)28(20-24-13-4-2-5-14-24)31(37)33-26-16-6-3-7-17-26/h2,4-5,8-15,18-19,26,28H,3,6-7,16-17,20-22H2,1H3,(H,33,37)
• InChIKey: VWQWZMNWNCMDCR-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• 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-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide (CID 133176094) is N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide is Cc1ccccc1CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(Cc1ccccc1)C(=O)NC1CCCCC1.

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

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

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

N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 573.72 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133176094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).