methyl N-[(1S,2S)-2-[1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-hydroxyazetidin-1-yl)ethyl]-2-(methylideneamino)cyclopentyl]carbamate

C37H50FN5O5S — CID 166842815

About methyl N-[(1S,2S)-2-[1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-hydroxyazetidin-1-yl)ethyl]-2-(methylideneamino)cyclopentyl]carbamate

methyl N-[(1S,2S)-2-[1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-hydroxyazetidin-1-yl)ethyl]-2-(methylideneamino)cyclopentyl]carbamate (PubChem CID 166842815) has the molecular formula C37H50FN5O5S and a molecular weight of 695.90 g/mol. Its IUPAC name is methyl N-[(1S,2S)-2-[1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-hydroxyazetidin-1-yl)ethyl]-2-(methylideneamino)cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2S)-2-[1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-hydroxyazetidin-1-yl)ethyl]-2-(methylideneamino)cyclopentyl]carbamate
• PubChem CID: 166842815
• Molecular Formula: C37H50FN5O5S
• Molecular Weight: 695.90 g/mol
• Exact Mass: 695.35
• IUPAC Name: methyl N-[(1S,2S)-2-[1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-hydroxyazetidin-1-yl)ethyl]-2-(methylideneamino)cyclopentyl]carbamate
• SMILES: C=N[C@]1(C(CN2CC(O)C2)(c2cccc(F)c2)C2CCN(CC3CN(c4ccc(S(=O)(=O)C5CC5)cc4)C3)CC2)CCC[C@@H]1NC(=O)OC
• InChI: InChI=1S/C37H50FN5O5S/c1-39-37(16-4-7-34(37)40-35(45)48-2)36(25-42-23-31(44)24-42,28-5-3-6-29(38)19-28)27-14-17-41(18-15-27)20-26-21-43(22-26)30-8-10-32(11-9-30)49(46,47)33-12-13-33/h3,5-6,8-11,19,26-27,31,33-34,44H,1,4,7,12-18,20-25H2,2H3,(H,40,45)/t34-,36?,37+/m0/s1
• InChIKey: ATHCVDWUAJDEHH-OILWZYQTSA-N
• XLogP: 3.87
• TPSA: 114.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.90
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2S)-2-[1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-hydroxyazetidin-1-yl)ethyl]-2-(methylideneamino)cyclopentyl]carbamate?

The IUPAC name of methyl N-[(1S,2S)-2-[1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-hydroxyazetidin-1-yl)ethyl]-2-(methylideneamino)cyclopentyl]carbamate (CID 166842815) is methyl N-[(1S,2S)-2-[1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-hydroxyazetidin-1-yl)ethyl]-2-(methylideneamino)cyclopentyl]carbamate.

What is the SMILES notation for methyl N-[(1S,2S)-2-[1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-hydroxyazetidin-1-yl)ethyl]-2-(methylideneamino)cyclopentyl]carbamate?

The canonical SMILES for methyl N-[(1S,2S)-2-[1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-hydroxyazetidin-1-yl)ethyl]-2-(methylideneamino)cyclopentyl]carbamate is C=N[C@]1(C(CN2CC(O)C2)(c2cccc(F)c2)C2CCN(CC3CN(c4ccc(S(=O)(=O)C5CC5)cc4)C3)CC2)CCC[C@@H]1NC(=O)OC.

What is the InChIKey of methyl N-[(1S,2S)-2-[1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-hydroxyazetidin-1-yl)ethyl]-2-(methylideneamino)cyclopentyl]carbamate?

The InChIKey is ATHCVDWUAJDEHH-OILWZYQTSA-N. The full InChI is InChI=1S/C37H50FN5O5S/c1-39-37(16-4-7-34(37)40-35(45)48-2)36(25-42-23-31(44)24-42,28-5-3-6-29(38)19-28)27-14-17-41(18-15-27)20-26-21-43(22-26)30-8-10-32(11-9-30)49(46,47)33-12-13-33/h3,5-6,8-11,19,26-27,31,33-34,44H,1,4,7,12-18,20-25H2,2H3,(H,40,45)/t34-,36?,37+/m0/s1.

What are the key properties of methyl N-[(1S,2S)-2-[1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-hydroxyazetidin-1-yl)ethyl]-2-(methylideneamino)cyclopentyl]carbamate?

methyl N-[(1S,2S)-2-[1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-hydroxyazetidin-1-yl)ethyl]-2-(methylideneamino)cyclopentyl]carbamate has a molecular weight of 695.90 g/mol, XLogP of 3.87, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2S)-2-[1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-hydroxyazetidin-1-yl)ethyl]-2-(methylideneamino)cyclopentyl]carbamate is sourced from PubChem (CID 166842815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).