(2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide

C29H32BrN3O6 — CID 100679224

About (2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100679224) has the molecular formula C29H32BrN3O6 and a molecular weight of 598.49 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100679224
• Molecular Formula: C29H32BrN3O6
• Molecular Weight: 598.49 g/mol
• Exact Mass: 597.15
• IUPAC Name: (2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
• InChI: InChI=1S/C29H32BrN3O6/c1-3-4-16-31-29(35)26(17-21-8-6-5-7-9-21)32(19-22-10-12-23(30)13-11-22)28(34)20-39-24-14-15-25(33(36)37)27(18-24)38-2/h5-15,18,26H,3-4,16-17,19-20H2,1-2H3,(H,31,35)/t26-/m1/s1
• InChIKey: ZFHMKAISMODFQC-AREMUKBSSA-N
• XLogP: 5.30
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.49
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100679224) is (2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1.

What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide?

The InChIKey is ZFHMKAISMODFQC-AREMUKBSSA-N. The full InChI is InChI=1S/C29H32BrN3O6/c1-3-4-16-31-29(35)26(17-21-8-6-5-7-9-21)32(19-22-10-12-23(30)13-11-22)28(34)20-39-24-14-15-25(33(36)37)27(18-24)38-2/h5-15,18,26H,3-4,16-17,19-20H2,1-2H3,(H,31,35)/t26-/m1/s1.

What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide?

(2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 598.49 g/mol, XLogP of 5.30, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100679224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).