methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[3-(dimethylamino)propanoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

C41H59FN6O5S — CID 146512353

About methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[3-(dimethylamino)propanoyl]azetidin-3-yl]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-[[1-[4-[1-[3-(dimethylamino)propanoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (PubChem CID 146512353) has the molecular formula C41H59FN6O5S and a molecular weight of 767.03 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[3-(dimethylamino)propanoyl]azetidin-3-yl]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-[[1-[4-[1-[3-(dimethylamino)propanoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
• PubChem CID: 146512353
• Molecular Formula: C41H59FN6O5S
• Molecular Weight: 767.03 g/mol
• Exact Mass: 766.43
• IUPAC Name: methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[3-(dimethylamino)propanoyl]azetidin-3-yl]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(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)CCN(C)C)C4)cc3)C2)CC1
• InChI: InChI=1S/C41H59FN6O5S/c1-44(2)20-17-39(49)48-27-36(28-48)54(51,52)35-13-11-34(12-14-35)47-25-30(26-47)24-45-21-15-31(16-22-45)41(29-46-18-6-19-46,32-7-4-8-33(42)23-32)37-9-5-10-38(37)43-40(50)53-3/h4,7-8,11-14,23,30-31,36-38H,5-6,9-10,15-22,24-29H2,1-3H3,(H,43,50)/t37-,38-,41-/m0/s1
• InChIKey: WXFAURYLCOCFOE-PCXFPAGCSA-N
• XLogP: 4.08
• TPSA: 105.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.03
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
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-[[1-[4-[1-[3-(dimethylamino)propanoyl]azetidin-3-yl]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-[[1-[4-[1-[3-(dimethylamino)propanoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (CID 146512353) is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[3-(dimethylamino)propanoyl]azetidin-3-yl]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-[[1-[4-[1-[3-(dimethylamino)propanoyl]azetidin-3-yl]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-[[1-[4-[1-[3-(dimethylamino)propanoyl]azetidin-3-yl]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(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)CCN(C)C)C4)cc3)C2)CC1.

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

The InChIKey is WXFAURYLCOCFOE-PCXFPAGCSA-N. The full InChI is InChI=1S/C41H59FN6O5S/c1-44(2)20-17-39(49)48-27-36(28-48)54(51,52)35-13-11-34(12-14-35)47-25-30(26-47)24-45-21-15-31(16-22-45)41(29-46-18-6-19-46,32-7-4-8-33(42)23-32)37-9-5-10-38(37)43-40(50)53-3/h4,7-8,11-14,23,30-31,36-38H,5-6,9-10,15-22,24-29H2,1-3H3,(H,43,50)/t37-,38-,41-/m0/s1.

What are the key properties of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[3-(dimethylamino)propanoyl]azetidin-3-yl]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-[[1-[4-[1-[3-(dimethylamino)propanoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate has a molecular weight of 767.03 g/mol, XLogP of 4.08, 14 rotatable bonds, 1 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-[[1-[4-[1-[3-(dimethylamino)propanoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 146512353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).