(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide

C29H39Cl2N3O4S — CID 100587342

About (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 100587342) has the molecular formula C29H39Cl2N3O4S and a molecular weight of 596.62 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
• PubChem CID: 100587342
• Molecular Formula: C29H39Cl2N3O4S
• Molecular Weight: 596.62 g/mol
• Exact Mass: 595.20
• IUPAC Name: (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
• SMILES: CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O
• InChI: InChI=1S/C29H39Cl2N3O4S/c1-4-27(29(36)32-22-10-6-5-7-11-22)33(20-24-25(30)12-8-13-26(24)31)28(35)14-9-19-34(39(3,37)38)23-17-15-21(2)16-18-23/h8,12-13,15-18,22,27H,4-7,9-11,14,19-20H2,1-3H3,(H,32,36)/t27-/m0/s1
• InChIKey: JALWXRDFSAPTFX-MHZLTWQESA-N
• XLogP: 6.10
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.62
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 100587342) is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O.

What is the InChIKey of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?

The InChIKey is JALWXRDFSAPTFX-MHZLTWQESA-N. The full InChI is InChI=1S/C29H39Cl2N3O4S/c1-4-27(29(36)32-22-10-6-5-7-11-22)33(20-24-25(30)12-8-13-26(24)31)28(35)14-9-19-34(39(3,37)38)23-17-15-21(2)16-18-23/h8,12-13,15-18,22,27H,4-7,9-11,14,19-20H2,1-3H3,(H,32,36)/t27-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 596.62 g/mol, XLogP of 6.10, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 100587342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).