(2R)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

C39H44FN3O5S — CID 125085896

About (2R)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125085896) has the molecular formula C39H44FN3O5S and a molecular weight of 685.86 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 125085896
• Molecular Formula: C39H44FN3O5S
• Molecular Weight: 685.86 g/mol
• Exact Mass: 685.30
• IUPAC Name: (2R)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C39H44FN3O5S/c1-3-48-35-22-24-36(25-23-35)49(46,47)43(34-20-18-32(40)19-21-34)28-38(44)42(27-31-15-11-10-12-29(31)2)37(26-30-13-6-4-7-14-30)39(45)41-33-16-8-5-9-17-33/h4,6-7,10-15,18-25,33,37H,3,5,8-9,16-17,26-28H2,1-2H3,(H,41,45)/t37-/m1/s1
• InChIKey: SNYWYTKCFGNZLB-DIPNUNPCSA-N
• XLogP: 6.82
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.86
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 125085896) is (2R)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1.

What is the InChIKey of (2R)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is SNYWYTKCFGNZLB-DIPNUNPCSA-N. The full InChI is InChI=1S/C39H44FN3O5S/c1-3-48-35-22-24-36(25-23-35)49(46,47)43(34-20-18-32(40)19-21-34)28-38(44)42(27-31-15-11-10-12-29(31)2)37(26-30-13-6-4-7-14-30)39(45)41-33-16-8-5-9-17-33/h4,6-7,10-15,18-25,33,37H,3,5,8-9,16-17,26-28H2,1-2H3,(H,41,45)/t37-/m1/s1.

What are the key properties of (2R)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?

(2R)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 685.86 g/mol, XLogP of 6.82, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125085896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).