(2S)-2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide

C28H41N3O5S — CID 100651820

About (2S)-2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide

(2S)-2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 100651820) has the molecular formula C28H41N3O5S and a molecular weight of 531.72 g/mol. Its IUPAC name is (2S)-2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
• PubChem CID: 100651820
• Molecular Formula: C28H41N3O5S
• Molecular Weight: 531.72 g/mol
• Exact Mass: 531.28
• IUPAC Name: (2S)-2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
• SMILES: CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O
• InChI: InChI=1S/C28H41N3O5S/c1-6-22(4)29-28(33)24(7-2)30(21-23-15-10-9-11-16-23)27(32)19-14-20-31(37(5,34)35)25-17-12-13-18-26(25)36-8-3/h9-13,15-18,22,24H,6-8,14,19-21H2,1-5H3,(H,29,33)/t22-,24-/m0/s1
• InChIKey: HMWRITAPXFXVOK-UPVQGACJSA-N
• XLogP: 4.35
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.72
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The IUPAC name of (2S)-2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 100651820) is (2S)-2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide.

What is the SMILES notation for (2S)-2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The canonical SMILES for (2S)-2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide is CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The InChIKey is HMWRITAPXFXVOK-UPVQGACJSA-N. The full InChI is InChI=1S/C28H41N3O5S/c1-6-22(4)29-28(33)24(7-2)30(21-23-15-10-9-11-16-23)27(32)19-14-20-31(37(5,34)35)25-17-12-13-18-26(25)36-8-3/h9-13,15-18,22,24H,6-8,14,19-21H2,1-5H3,(H,29,33)/t22-,24-/m0/s1.

What are the key properties of (2S)-2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide?

(2S)-2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 531.72 g/mol, XLogP of 4.35, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 100651820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).