(2R)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide

C26H24BrCl2N3O5 — CID 137051493

About (2R)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide

(2R)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide (PubChem CID 137051493) has the molecular formula C26H24BrCl2N3O5 and a molecular weight of 609.30 g/mol. Its IUPAC name is (2R)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide
• PubChem CID: 137051493
• Molecular Formula: C26H24BrCl2N3O5
• Molecular Weight: 609.30 g/mol
• Exact Mass: 607.03
• IUPAC Name: (2R)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide
• SMILES: COc1cc(/C=N\NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc(Br)c1O
• InChI: InChI=1S/C26H24BrCl2N3O5/c1-15(37-22-9-8-18(28)13-20(22)29)25(34)31-21(11-16-6-4-3-5-7-16)26(35)32-30-14-17-10-19(27)24(33)23(12-17)36-2/h3-10,12-15,21,33H,11H2,1-2H3,(H,31,34)(H,32,35)/b30-14-/t15-,21-/m1/s1
• InChIKey: XDHFXSQJIXODNU-GRVXCNMHSA-N
• XLogP: 5.12
• TPSA: 109.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.30
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide (CID 137051493) is (2R)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide is COc1cc(/C=N\NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc(Br)c1O.

What is the InChIKey of (2R)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide?

The InChIKey is XDHFXSQJIXODNU-GRVXCNMHSA-N. The full InChI is InChI=1S/C26H24BrCl2N3O5/c1-15(37-22-9-8-18(28)13-20(22)29)25(34)31-21(11-16-6-4-3-5-7-16)26(35)32-30-14-17-10-19(27)24(33)23(12-17)36-2/h3-10,12-15,21,33H,11H2,1-2H3,(H,31,34)(H,32,35)/b30-14-/t15-,21-/m1/s1.

What are the key properties of (2R)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide?

(2R)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 609.30 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 137051493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).