(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide

C32H39Cl2N3O4S — CID 125098180

About (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide

(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (PubChem CID 125098180) has the molecular formula C32H39Cl2N3O4S and a molecular weight of 632.65 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
• PubChem CID: 125098180
• Molecular Formula: C32H39Cl2N3O4S
• Molecular Weight: 632.65 g/mol
• Exact Mass: 631.20
• IUPAC Name: (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
• SMILES: CCc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](CC)C(=O)N[C@H](C)CC)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C32H39Cl2N3O4S/c1-6-23(5)35-32(39)29(8-3)36(20-26-27(33)13-11-14-28(26)34)31(38)21-37(30-15-10-9-12-24(30)7-2)42(40,41)25-18-16-22(4)17-19-25/h9-19,23,29H,6-8,20-21H2,1-5H3,(H,35,39)/t23-,29-/m1/s1
• InChIKey: RZOUVWSWSBJXRX-RNWIMVQKSA-N
• XLogP: 6.78
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.65
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?

The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (CID 125098180) is (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.

What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?

The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is CCc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](CC)C(=O)N[C@H](C)CC)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?

The InChIKey is RZOUVWSWSBJXRX-RNWIMVQKSA-N. The full InChI is InChI=1S/C32H39Cl2N3O4S/c1-6-23(5)35-32(39)29(8-3)36(20-26-27(33)13-11-14-28(26)34)31(38)21-37(30-15-10-9-12-24(30)7-2)42(40,41)25-18-16-22(4)17-19-25/h9-19,23,29H,6-8,20-21H2,1-5H3,(H,35,39)/t23-,29-/m1/s1.

What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?

(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide has a molecular weight of 632.65 g/mol, XLogP of 6.78, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 125098180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).