(2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C25H34N4O6S — CID 125066567

About (2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 125066567) has the molecular formula C25H34N4O6S and a molecular weight of 518.64 g/mol. Its IUPAC name is (2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 125066567
• Molecular Formula: C25H34N4O6S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.22
• IUPAC Name: (2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: Cc1cccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1
• InChI: InChI=1S/C25H34N4O6S/c1-17(2)14-26-25(31)20(5)27(15-21-9-7-8-18(3)12-21)24(30)16-28(36(6,34)35)23-13-22(29(32)33)11-10-19(23)4/h7-13,17,20H,14-16H2,1-6H3,(H,26,31)/t20-/m1/s1
• InChIKey: ASNUMWZCQFEZAT-HXUWFJFHSA-N
• XLogP: 3.17
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	3.17
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 (2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of (2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 125066567) is (2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for (2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for (2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is Cc1cccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1.

What is the InChIKey of (2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is ASNUMWZCQFEZAT-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H34N4O6S/c1-17(2)14-26-25(31)20(5)27(15-21-9-7-8-18(3)12-21)24(30)16-28(36(6,34)35)23-13-22(29(32)33)11-10-19(23)4/h7-13,17,20H,14-16H2,1-6H3,(H,26,31)/t20-/m1/s1.

What are the key properties of (2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

(2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 518.64 g/mol, XLogP of 3.17, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 125066567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).