(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide

C30H41Cl2N3O5S — CID 100581550

About (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 100581550) has the molecular formula C30H41Cl2N3O5S and a molecular weight of 626.65 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
• PubChem CID: 100581550
• Molecular Formula: C30H41Cl2N3O5S
• Molecular Weight: 626.65 g/mol
• Exact Mass: 625.21
• IUPAC Name: (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
• SMILES: CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](CC)C(=O)NC1CCCCC1)S(C)(=O)=O
• InChI: InChI=1S/C30H41Cl2N3O5S/c1-4-26(30(37)33-23-12-7-6-8-13-23)34(21-22-17-18-24(31)25(32)20-22)29(36)16-11-19-35(41(3,38)39)27-14-9-10-15-28(27)40-5-2/h9-10,14-15,17-18,20,23,26H,4-8,11-13,16,19,21H2,1-3H3,(H,33,37)/t26-/m0/s1
• InChIKey: YAEUQZDOHFQXFD-SANMLTNESA-N
• XLogP: 6.19
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.65
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 100581550) is (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide is CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](CC)C(=O)NC1CCCCC1)S(C)(=O)=O.

What is the InChIKey of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?

The InChIKey is YAEUQZDOHFQXFD-SANMLTNESA-N. The full InChI is InChI=1S/C30H41Cl2N3O5S/c1-4-26(30(37)33-23-12-7-6-8-13-23)34(21-22-17-18-24(31)25(32)20-22)29(36)16-11-19-35(41(3,38)39)27-14-9-10-15-28(27)40-5-2/h9-10,14-15,17-18,20,23,26H,4-8,11-13,16,19,21H2,1-3H3,(H,33,37)/t26-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?

(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 626.65 g/mol, XLogP of 6.19, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 100581550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).