tert-butyl 2-[(4-iodophenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate

C30H30F3IN2O5 — CID 71111625

About tert-butyl 2-[(4-iodophenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate

tert-butyl 2-[(4-iodophenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate (PubChem CID 71111625) has the molecular formula C30H30F3IN2O5 and a molecular weight of 682.48 g/mol. Its IUPAC name is tert-butyl 2-[(4-iodophenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(4-iodophenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate
• PubChem CID: 71111625
• Molecular Formula: C30H30F3IN2O5
• Molecular Weight: 682.48 g/mol
• Exact Mass: 682.12
• IUPAC Name: tert-butyl 2-[(4-iodophenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)OC(C)(C)C)Cc3ccc(I)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C30H30F3IN2O5/c1-29(2,3)41-27(38)18-36(17-19-5-10-22(34)11-6-19)28(39)20-7-12-23(13-8-20)35-26(37)15-21-9-14-24(40-4)16-25(21)30(31,32)33/h5-14,16H,15,17-18H2,1-4H3,(H,35,37)
• InChIKey: CLCBENUZDARNQH-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.48
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-iodophenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate?

The IUPAC name of tert-butyl 2-[(4-iodophenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate (CID 71111625) is tert-butyl 2-[(4-iodophenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[(4-iodophenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[(4-iodophenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)OC(C)(C)C)Cc3ccc(I)cc3)cc2)c(C(F)(F)F)c1.

What is the InChIKey of tert-butyl 2-[(4-iodophenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate?

The InChIKey is CLCBENUZDARNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3IN2O5/c1-29(2,3)41-27(38)18-36(17-19-5-10-22(34)11-6-19)28(39)20-7-12-23(13-8-20)35-26(37)15-21-9-14-24(40-4)16-25(21)30(31,32)33/h5-14,16H,15,17-18H2,1-4H3,(H,35,37).

What are the key properties of tert-butyl 2-[(4-iodophenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate?

tert-butyl 2-[(4-iodophenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate has a molecular weight of 682.48 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4-iodophenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate is sourced from PubChem (CID 71111625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).