methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

C44H57F2N5O6S — CID 166842880

About methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (PubChem CID 166842880) has the molecular formula C44H57F2N5O6S and a molecular weight of 822.03 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
• PubChem CID: 166842880
• Molecular Formula: C44H57F2N5O6S
• Molecular Weight: 822.03 g/mol
• Exact Mass: 821.40
• IUPAC Name: methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
• SMILES: COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(F)CN(c3ccc(S(=O)(=O)c4ccc(C(=O)NCC(C)(C)O)cc4)cc3)C2)CC1
• InChI: InChI=1S/C44H57F2N5O6S/c1-42(2,54)26-47-40(52)31-11-15-36(16-12-31)58(55,56)37-17-13-35(14-18-37)51-28-43(46,29-51)27-50-23-19-32(20-24-50)44(30-49-21-6-22-49,33-7-4-8-34(45)25-33)38-9-5-10-39(38)48-41(53)57-3/h4,7-8,11-18,25,32,38-39,54H,5-6,9-10,19-24,26-30H2,1-3H3,(H,47,52)(H,48,53)/t38-,39-,44-/m0/s1
• InChIKey: VWGVQJGYZVUUMM-RUSQAUJYSA-N
• XLogP: 5.57
• TPSA: 131.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.03
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?

The IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (CID 166842880) is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.

What is the SMILES notation for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?

The canonical SMILES for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(F)CN(c3ccc(S(=O)(=O)c4ccc(C(=O)NCC(C)(C)O)cc4)cc3)C2)CC1.

What is the InChIKey of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?

The InChIKey is VWGVQJGYZVUUMM-RUSQAUJYSA-N. The full InChI is InChI=1S/C44H57F2N5O6S/c1-42(2,54)26-47-40(52)31-11-15-36(16-12-31)58(55,56)37-17-13-35(14-18-37)51-28-43(46,29-51)27-50-23-19-32(20-24-50)44(30-49-21-6-22-49,33-7-4-8-34(45)25-33)38-9-5-10-39(38)48-41(53)57-3/h4,7-8,11-18,25,32,38-39,54H,5-6,9-10,19-24,26-30H2,1-3H3,(H,47,52)(H,48,53)/t38-,39-,44-/m0/s1.

What are the key properties of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?

methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate has a molecular weight of 822.03 g/mol, XLogP of 5.57, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 166842880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).