(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide

C26H35Cl2N3O4S — CID 125057410

About (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide

(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 125057410) has the molecular formula C26H35Cl2N3O4S and a molecular weight of 556.56 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
• PubChem CID: 125057410
• Molecular Formula: C26H35Cl2N3O4S
• Molecular Weight: 556.56 g/mol
• Exact Mass: 555.17
• IUPAC Name: (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
• SMILES: CCc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1
• InChI: InChI=1S/C26H35Cl2N3O4S/c1-7-18-12-14-19(15-13-18)31(36(6,34)35)17-24(32)30(16-20-21(27)10-9-11-22(20)28)23(8-2)25(33)29-26(3,4)5/h9-15,23H,7-8,16-17H2,1-6H3,(H,29,33)/t23-/m1/s1
• InChIKey: NYEQMNPZCBEUFL-HSZRJFAPSA-N
• XLogP: 5.04
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide?

The IUPAC name of (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 125057410) is (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide?

The canonical SMILES for (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide is CCc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1.

What is the InChIKey of (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide?

The InChIKey is NYEQMNPZCBEUFL-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H35Cl2N3O4S/c1-7-18-12-14-19(15-13-18)31(36(6,34)35)17-24(32)30(16-20-21(27)10-9-11-22(20)28)23(8-2)25(33)29-26(3,4)5/h9-15,23H,7-8,16-17H2,1-6H3,(H,29,33)/t23-/m1/s1.

What are the key properties of (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide?

(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 556.56 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 125057410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).