(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-phenylpropanamide

C27H26Cl2IN3O5 — CID 137051264

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

(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-phenylpropanamide (PubChem CID 137051264) has the molecular formula C27H26Cl2IN3O5 and a molecular weight of 670.33 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-phenylpropanamide
• PubChem CID: 137051264
• Molecular Formula: C27H26Cl2IN3O5
• Molecular Weight: 670.33 g/mol
• Exact Mass: 669.03
• IUPAC Name: (2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-phenylpropanamide
• SMILES: CCOc1cc(/C=N\NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc(I)c1O
• InChI: InChI=1S/C27H26Cl2IN3O5/c1-3-37-24-13-18(11-21(30)25(24)34)15-31-33-27(36)22(12-17-7-5-4-6-8-17)32-26(35)16(2)38-23-10-9-19(28)14-20(23)29/h4-11,13-16,22,34H,3,12H2,1-2H3,(H,32,35)(H,33,36)/b31-15-/t16-,22+/m0/s1
• InChIKey: BHBOISLIKVRCCU-HPFJAMJESA-N
• XLogP: 5.35
• TPSA: 109.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.33
LogP ≤ 5	5.35
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-phenylpropanamide (CID 137051264) is (2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-phenylpropanamide.

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

The canonical SMILES for (2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-phenylpropanamide is CCOc1cc(/C=N\NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc(I)c1O.

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

The InChIKey is BHBOISLIKVRCCU-HPFJAMJESA-N. The full InChI is InChI=1S/C27H26Cl2IN3O5/c1-3-37-24-13-18(11-21(30)25(24)34)15-31-33-27(36)22(12-17-7-5-4-6-8-17)32-26(35)16(2)38-23-10-9-19(28)14-20(23)29/h4-11,13-16,22,34H,3,12H2,1-2H3,(H,32,35)(H,33,36)/b31-15-/t16-,22+/m0/s1.

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

(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-phenylpropanamide has a molecular weight of 670.33 g/mol, XLogP of 5.35, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-phenylpropanamide is sourced from PubChem (CID 137051264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).