(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butylpropanamide

C24H31BrN4O7S — CID 125091980

About (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butylpropanamide (PubChem CID 125091980) has the molecular formula C24H31BrN4O7S and a molecular weight of 599.50 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butylpropanamide
• PubChem CID: 125091980
• Molecular Formula: C24H31BrN4O7S
• Molecular Weight: 599.50 g/mol
• Exact Mass: 598.11
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butylpropanamide
• SMILES: COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C24H31BrN4O7S/c1-16(23(31)26-24(2,3)4)27(14-17-8-7-9-18(25)12-17)22(30)15-28(37(6,34)35)20-13-19(29(32)33)10-11-21(20)36-5/h7-13,16H,14-15H2,1-6H3,(H,26,31)/t16-/m1/s1
• InChIKey: AGFOAMYOXUXIGO-MRXNPFEDSA-N
• XLogP: 3.46
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.50
LogP ≤ 5	3.46
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-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butylpropanamide?

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butylpropanamide (CID 125091980) is (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butylpropanamide.

What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butylpropanamide?

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butylpropanamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O.

What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butylpropanamide?

The InChIKey is AGFOAMYOXUXIGO-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H31BrN4O7S/c1-16(23(31)26-24(2,3)4)27(14-17-8-7-9-18(25)12-17)22(30)15-28(37(6,34)35)20-13-19(29(32)33)10-11-21(20)36-5/h7-13,16H,14-15H2,1-6H3,(H,26,31)/t16-/m1/s1.

What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butylpropanamide?

(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butylpropanamide has a molecular weight of 599.50 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 125091980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).