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

C41H49FN6O6S — CID 153407620

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

methyl N-[(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(3-nitrophenyl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate (PubChem CID 153407620) has the molecular formula C41H49FN6O6S and a molecular weight of 772.94 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(3-nitrophenyl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(3-nitrophenyl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
• PubChem CID: 153407620
• Molecular Formula: C41H49FN6O6S
• Molecular Weight: 772.94 g/mol
• Exact Mass: 772.34
• IUPAC Name: methyl N-[(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(3-nitrophenyl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
• SMILES: CCc1nccn1C[C@@](c1cccc(F)c1)(C1CCN(CC2CN(c3ccc(S(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)C2)CC1)[C@H]1CCC[C@@H]1NC(=O)OC
• InChI: InChI=1S/C41H49FN6O6S/c1-3-39-43-19-22-46(39)28-41(31-7-4-8-32(42)23-31,37-11-6-12-38(37)44-40(49)54-2)30-17-20-45(21-18-30)25-29-26-47(27-29)33-13-15-35(16-14-33)55(52,53)36-10-5-9-34(24-36)48(50)51/h4-5,7-10,13-16,19,22-24,29-30,37-38H,3,6,11-12,17-18,20-21,25-28H2,1-2H3,(H,44,49)/t37-,38-,41-/m0/s1
• InChIKey: IJVMKAPEPSZOHX-PCXFPAGCSA-N
• XLogP: 6.64
• TPSA: 139.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.94
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(3-nitrophenyl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate (CID 153407620) is methyl N-[(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(3-nitrophenyl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate.

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

The canonical SMILES for methyl N-[(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(3-nitrophenyl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate is CCc1nccn1C[C@@](c1cccc(F)c1)(C1CCN(CC2CN(c3ccc(S(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)C2)CC1)[C@H]1CCC[C@@H]1NC(=O)OC.

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

The InChIKey is IJVMKAPEPSZOHX-PCXFPAGCSA-N. The full InChI is InChI=1S/C41H49FN6O6S/c1-3-39-43-19-22-46(39)28-41(31-7-4-8-32(42)23-31,37-11-6-12-38(37)44-40(49)54-2)30-17-20-45(21-18-30)25-29-26-47(27-29)33-13-15-35(16-14-33)55(52,53)36-10-5-9-34(24-36)48(50)51/h4-5,7-10,13-16,19,22-24,29-30,37-38H,3,6,11-12,17-18,20-21,25-28H2,1-2H3,(H,44,49)/t37-,38-,41-/m0/s1.

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

methyl N-[(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(3-nitrophenyl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate has a molecular weight of 772.94 g/mol, XLogP of 6.64, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(3-nitrophenyl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 153407620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).