(2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

C24H32N4O7S — CID 125067480

About (2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 125067480) has the molecular formula C24H32N4O7S and a molecular weight of 520.61 g/mol. Its IUPAC name is (2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 125067480
• Molecular Formula: C24H32N4O7S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.20
• IUPAC Name: (2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: COc1ccc(CN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1
• InChI: InChI=1S/C24H32N4O7S/c1-17(2)14-25-24(30)18(3)26(15-19-9-11-22(35-4)12-10-19)23(29)16-27(36(5,33)34)20-7-6-8-21(13-20)28(31)32/h6-13,17-18H,14-16H2,1-5H3,(H,25,30)/t18-/m1/s1
• InChIKey: CYQYCOJOYHNHIZ-GOSISDBHSA-N
• XLogP: 2.56
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of (2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 125067480) is (2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for (2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for (2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is COc1ccc(CN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1.

What is the InChIKey of (2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is CYQYCOJOYHNHIZ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H32N4O7S/c1-17(2)14-25-24(30)18(3)26(15-19-9-11-22(35-4)12-10-19)23(29)16-27(36(5,33)34)20-7-6-8-21(13-20)28(31)32/h6-13,17-18H,14-16H2,1-5H3,(H,25,30)/t18-/m1/s1.

What are the key properties of (2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

(2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 520.61 g/mol, XLogP of 2.56, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 125067480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).