(2R)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide

C30H26Br2IN3O5S — CID 126008340

About (2R)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide

(2R)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 126008340) has the molecular formula C30H26Br2IN3O5S and a molecular weight of 827.33 g/mol. Its IUPAC name is (2R)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
• PubChem CID: 126008340
• Molecular Formula: C30H26Br2IN3O5S
• Molecular Weight: 827.33 g/mol
• Exact Mass: 824.90
• IUPAC Name: (2R)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
• SMILES: COc1cc(/C=N\NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(I)cc2)cc(Br)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C30H26Br2IN3O5S/c1-40-28-17-22(15-26(32)29(28)41-19-21-7-9-23(31)10-8-21)18-34-35-30(37)27(16-20-5-3-2-4-6-20)36-42(38,39)25-13-11-24(33)12-14-25/h2-15,17-18,27,36H,16,19H2,1H3,(H,35,37)/b34-18-/t27-/m1/s1
• InChIKey: JVVFWBGAVGEFDH-LIHQEDGWSA-N
• XLogP: 6.44
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.33
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide (CID 126008340) is (2R)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide is COc1cc(/C=N\NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(I)cc2)cc(Br)c1OCc1ccc(Br)cc1.

What is the InChIKey of (2R)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?

The InChIKey is JVVFWBGAVGEFDH-LIHQEDGWSA-N. The full InChI is InChI=1S/C30H26Br2IN3O5S/c1-40-28-17-22(15-26(32)29(28)41-19-21-7-9-23(31)10-8-21)18-34-35-30(37)27(16-20-5-3-2-4-6-20)36-42(38,39)25-13-11-24(33)12-14-25/h2-15,17-18,27,36H,16,19H2,1H3,(H,35,37)/b34-18-/t27-/m1/s1.

What are the key properties of (2R)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?

(2R)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 827.33 g/mol, XLogP of 6.44, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 126008340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).