(2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

C27H39N3O4S — CID 125067168

About (2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

(2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (PubChem CID 125067168) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is (2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
• PubChem CID: 125067168
• Molecular Formula: C27H39N3O4S
• Molecular Weight: 501.69 g/mol
• Exact Mass: 501.27
• IUPAC Name: (2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
• SMILES: CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1
• InChI: InChI=1S/C27H39N3O4S/c1-6-22-13-15-24(16-14-22)30(35(5,33)34)20-26(31)29(18-17-23-11-9-8-10-12-23)25(7-2)27(32)28-19-21(3)4/h8-16,21,25H,6-7,17-20H2,1-5H3,(H,28,32)/t25-/m1/s1
• InChIKey: CAQOLDYTPYPDLH-RUZDIDTESA-N
• XLogP: 3.64
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.69
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?

The IUPAC name of (2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (CID 125067168) is (2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.

What is the SMILES notation for (2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?

The canonical SMILES for (2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1.

What is the InChIKey of (2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?

The InChIKey is CAQOLDYTPYPDLH-RUZDIDTESA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-6-22-13-15-24(16-14-22)30(35(5,33)34)20-26(31)29(18-17-23-11-9-8-10-12-23)25(7-2)27(32)28-19-21(3)4/h8-16,21,25H,6-7,17-20H2,1-5H3,(H,28,32)/t25-/m1/s1.

What are the key properties of (2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?

(2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide has a molecular weight of 501.69 g/mol, XLogP of 3.64, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 125067168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).