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

C41H35F5N4O6S — CID 175342552

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

benzyl 4-[(5-cyclopentylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate (PubChem CID 175342552) has the molecular formula C41H35F5N4O6S and a molecular weight of 806.81 g/mol. Its IUPAC name is benzyl 4-[(5-cyclopentylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: benzyl 4-[(5-cyclopentylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate
• PubChem CID: 175342552
• Molecular Formula: C41H35F5N4O6S
• Molecular Weight: 806.81 g/mol
• Exact Mass: 806.22
• IUPAC Name: benzyl 4-[(5-cyclopentylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate
• SMILES: O=C(OCc1ccccc1)c1ccc(N(Cc2cnc(C3CCCC3)cn2)C(=O)[C@]2(OCc3ccccc3)CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
• InChI: InChI=1S/C41H35F5N4O6S/c42-33-34(43)36(45)38(37(46)35(33)44)57(53,54)50-20-19-41(50,56-25-27-11-5-2-6-12-27)40(52)49(23-30-21-48-32(22-47-30)28-13-7-8-14-28)31-17-15-29(16-18-31)39(51)55-24-26-9-3-1-4-10-26/h1-6,9-12,15-18,21-22,28H,7-8,13-14,19-20,23-25H2/t41-/m1/s1
• InChIKey: NSCWCCDHSBQRIC-VQJSHJPSSA-N
• XLogP: 7.73
• TPSA: 119.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.81
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(5-cyclopentylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate?

The IUPAC name of benzyl 4-[(5-cyclopentylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate (CID 175342552) is benzyl 4-[(5-cyclopentylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate.

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

The canonical SMILES for benzyl 4-[(5-cyclopentylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate is O=C(OCc1ccccc1)c1ccc(N(Cc2cnc(C3CCCC3)cn2)C(=O)[C@]2(OCc3ccccc3)CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.

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

The InChIKey is NSCWCCDHSBQRIC-VQJSHJPSSA-N. The full InChI is InChI=1S/C41H35F5N4O6S/c42-33-34(43)36(45)38(37(46)35(33)44)57(53,54)50-20-19-41(50,56-25-27-11-5-2-6-12-27)40(52)49(23-30-21-48-32(22-47-30)28-13-7-8-14-28)31-17-15-29(16-18-31)39(51)55-24-26-9-3-1-4-10-26/h1-6,9-12,15-18,21-22,28H,7-8,13-14,19-20,23-25H2/t41-/m1/s1.

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

benzyl 4-[(5-cyclopentylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate has a molecular weight of 806.81 g/mol, XLogP of 7.73, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(5-cyclopentylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 175342552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).