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

C30H32BrN3O6 — CID 100522687

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

(2R)-2-[(3-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100522687) has the molecular formula C30H32BrN3O6 and a molecular weight of 610.51 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 100522687
• Molecular Formula: C30H32BrN3O6
• Molecular Weight: 610.51 g/mol
• Exact Mass: 609.15
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: COc1cc(OCC(=O)N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C30H32BrN3O6/c1-39-28-18-25(14-15-26(28)34(37)38)40-20-29(35)33(19-22-10-7-11-23(31)16-22)27(17-21-8-3-2-4-9-21)30(36)32-24-12-5-6-13-24/h2-4,7-11,14-16,18,24,27H,5-6,12-13,17,19-20H2,1H3,(H,32,36)/t27-/m1/s1
• InChIKey: GDBTVZJGYMGFKQ-HHHXNRCGSA-N
• XLogP: 5.44
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.51
LogP ≤ 5	5.44
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-[(3-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100522687) is (2R)-2-[(3-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

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

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is COc1cc(OCC(=O)N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)ccc1[N+](=O)[O-].

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

The InChIKey is GDBTVZJGYMGFKQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H32BrN3O6/c1-39-28-18-25(14-15-26(28)34(37)38)40-20-29(35)33(19-22-10-7-11-23(31)16-22)27(17-21-8-3-2-4-9-21)30(36)32-24-12-5-6-13-24/h2-4,7-11,14-16,18,24,27H,5-6,12-13,17,19-20H2,1H3,(H,32,36)/t27-/m1/s1.

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

(2R)-2-[(3-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 610.51 g/mol, XLogP of 5.44, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100522687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).