2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide

C25H34N4O6S — CID 132730637

About 2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide

2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide (PubChem CID 132730637) has the molecular formula C25H34N4O6S and a molecular weight of 518.64 g/mol. Its IUPAC name is 2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
• PubChem CID: 132730637
• Molecular Formula: C25H34N4O6S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.22
• IUPAC Name: 2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
• SMILES: CCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C25H34N4O6S/c1-6-22(25(31)26-18(2)3)27(15-14-20-10-8-7-9-11-20)24(30)17-28(36(5,34)35)23-16-21(29(32)33)13-12-19(23)4/h7-13,16,18,22H,6,14-15,17H2,1-5H3,(H,26,31)
• InChIKey: FQTHDRXXKGDKCW-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?

The IUPAC name of 2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide (CID 132730637) is 2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide.

What is the SMILES notation for 2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?

The canonical SMILES for 2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.

What is the InChIKey of 2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?

The InChIKey is FQTHDRXXKGDKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O6S/c1-6-22(25(31)26-18(2)3)27(15-14-20-10-8-7-9-11-20)24(30)17-28(36(5,34)35)23-16-21(29(32)33)13-12-19(23)4/h7-13,16,18,22H,6,14-15,17H2,1-5H3,(H,26,31).

What are the key properties of 2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?

2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide has a molecular weight of 518.64 g/mol, XLogP of 3.04, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132730637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).