methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(tert-butylcarbamoyl)phenyl]sulfonylphenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

C44H57F2N5O5S — CID 166842778

About methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(tert-butylcarbamoyl)phenyl]sulfonylphenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(tert-butylcarbamoyl)phenyl]sulfonylphenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (PubChem CID 166842778) has the molecular formula C44H57F2N5O5S and a molecular weight of 806.03 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(tert-butylcarbamoyl)phenyl]sulfonylphenyl]-3-fluoroazetidin-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-[[1-[4-[4-(tert-butylcarbamoyl)phenyl]sulfonylphenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
• PubChem CID: 166842778
• Molecular Formula: C44H57F2N5O5S
• Molecular Weight: 806.03 g/mol
• Exact Mass: 805.40
• IUPAC Name: methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(tert-butylcarbamoyl)phenyl]sulfonylphenyl]-3-fluoroazetidin-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)NC(C)(C)C)cc4)cc3)C2)CC1
• InChI: InChI=1S/C44H57F2N5O5S/c1-42(2,3)48-40(52)31-12-16-36(17-13-31)57(54,55)37-18-14-35(15-19-37)51-28-43(46,29-51)27-50-24-20-32(21-25-50)44(30-49-22-7-23-49,33-8-5-9-34(45)26-33)38-10-6-11-39(38)47-41(53)56-4/h5,8-9,12-19,26,32,38-39H,6-7,10-11,20-25,27-30H2,1-4H3,(H,47,53)(H,48,52)/t38-,39-,44-/m0/s1
• InChIKey: IUVGYXSTUHWTMO-RUSQAUJYSA-N
• XLogP: 6.60
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.03
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(tert-butylcarbamoyl)phenyl]sulfonylphenyl]-3-fluoroazetidin-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-[[1-[4-[4-(tert-butylcarbamoyl)phenyl]sulfonylphenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (CID 166842778) is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(tert-butylcarbamoyl)phenyl]sulfonylphenyl]-3-fluoroazetidin-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-[[1-[4-[4-(tert-butylcarbamoyl)phenyl]sulfonylphenyl]-3-fluoroazetidin-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-[[1-[4-[4-(tert-butylcarbamoyl)phenyl]sulfonylphenyl]-3-fluoroazetidin-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)NC(C)(C)C)cc4)cc3)C2)CC1.

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

The InChIKey is IUVGYXSTUHWTMO-RUSQAUJYSA-N. The full InChI is InChI=1S/C44H57F2N5O5S/c1-42(2,3)48-40(52)31-12-16-36(17-13-31)57(54,55)37-18-14-35(15-19-37)51-28-43(46,29-51)27-50-24-20-32(21-25-50)44(30-49-22-7-23-49,33-8-5-9-34(45)26-33)38-10-6-11-39(38)47-41(53)56-4/h5,8-9,12-19,26,32,38-39H,6-7,10-11,20-25,27-30H2,1-4H3,(H,47,53)(H,48,52)/t38-,39-,44-/m0/s1.

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

methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(tert-butylcarbamoyl)phenyl]sulfonylphenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate has a molecular weight of 806.03 g/mol, XLogP of 6.60, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(tert-butylcarbamoyl)phenyl]sulfonylphenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 166842778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).