benzyl 4-[(4-tert-butylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate

C42H37F5N2O6S — CID 175038903

About benzyl 4-[(4-tert-butylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate

benzyl 4-[(4-tert-butylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate (PubChem CID 175038903) has the molecular formula C42H37F5N2O6S and a molecular weight of 792.82 g/mol. Its IUPAC name is benzyl 4-[(4-tert-butylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: benzyl 4-[(4-tert-butylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate
• PubChem CID: 175038903
• Molecular Formula: C42H37F5N2O6S
• Molecular Weight: 792.82 g/mol
• Exact Mass: 792.23
• IUPAC Name: benzyl 4-[(4-tert-butylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate
• SMILES: CC(C)(C)c1ccc(CN(C(=O)[C@]2(OCc3ccccc3)CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)OCc3ccccc3)cc2)cc1
• InChI: InChI=1S/C42H37F5N2O6S/c1-41(2,3)31-18-14-27(15-19-31)24-48(32-20-16-30(17-21-32)39(50)54-25-28-10-6-4-7-11-28)40(51)42(55-26-29-12-8-5-9-13-29)22-23-49(42)56(52,53)38-36(46)34(44)33(43)35(45)37(38)47/h4-21H,22-26H2,1-3H3/t42-/m1/s1
• InChIKey: QCQUYFDNBDOPOX-HUESYALOSA-N
• XLogP: 8.58
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.82
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4-tert-butylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate?

The IUPAC name of benzyl 4-[(4-tert-butylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate (CID 175038903) is benzyl 4-[(4-tert-butylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate.

What is the SMILES notation for benzyl 4-[(4-tert-butylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate?

The canonical SMILES for benzyl 4-[(4-tert-butylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate is CC(C)(C)c1ccc(CN(C(=O)[C@]2(OCc3ccccc3)CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)OCc3ccccc3)cc2)cc1.

What is the InChIKey of benzyl 4-[(4-tert-butylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate?

The InChIKey is QCQUYFDNBDOPOX-HUESYALOSA-N. The full InChI is InChI=1S/C42H37F5N2O6S/c1-41(2,3)31-18-14-27(15-19-31)24-48(32-20-16-30(17-21-32)39(50)54-25-28-10-6-4-7-11-28)40(51)42(55-26-29-12-8-5-9-13-29)22-23-49(42)56(52,53)38-36(46)34(44)33(43)35(45)37(38)47/h4-21H,22-26H2,1-3H3/t42-/m1/s1.

What are the key properties of benzyl 4-[(4-tert-butylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate?

benzyl 4-[(4-tert-butylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate has a molecular weight of 792.82 g/mol, XLogP of 8.58, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(4-tert-butylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 175038903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).