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

C37H51FN4O4S — CID 166842809

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

methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-methylazetidin-1-yl)ethyl]cyclopentyl]carbamate (PubChem CID 166842809) has the molecular formula C37H51FN4O4S and a molecular weight of 666.90 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-methylazetidin-1-yl)ethyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-methylazetidin-1-yl)ethyl]cyclopentyl]carbamate
• PubChem CID: 166842809
• Molecular Formula: C37H51FN4O4S
• Molecular Weight: 666.90 g/mol
• Exact Mass: 666.36
• IUPAC Name: methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-methylazetidin-1-yl)ethyl]cyclopentyl]carbamate
• SMILES: COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CC(C)C1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1
• InChI: InChI=1S/C37H51FN4O4S/c1-26-20-41(21-26)25-37(29-5-3-6-30(38)19-29,34-7-4-8-35(34)39-36(43)46-2)28-15-17-40(18-16-28)22-27-23-42(24-27)31-9-11-32(12-10-31)47(44,45)33-13-14-33/h3,5-6,9-12,19,26-28,33-35H,4,7-8,13-18,20-25H2,1-2H3,(H,39,43)/t34-,35-,37-/m0/s1
• InChIKey: POMYTJREQXIFTH-IWQNTTPNSA-N
• XLogP: 5.32
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.90
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-methylazetidin-1-yl)ethyl]cyclopentyl]carbamate (CID 166842809) is methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-methylazetidin-1-yl)ethyl]cyclopentyl]carbamate.

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

The canonical SMILES for methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-methylazetidin-1-yl)ethyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CC(C)C1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1.

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

The InChIKey is POMYTJREQXIFTH-IWQNTTPNSA-N. The full InChI is InChI=1S/C37H51FN4O4S/c1-26-20-41(21-26)25-37(29-5-3-6-30(38)19-29,34-7-4-8-35(34)39-36(43)46-2)28-15-17-40(18-16-28)22-27-23-42(24-27)31-9-11-32(12-10-31)47(44,45)33-13-14-33/h3,5-6,9-12,19,26-28,33-35H,4,7-8,13-18,20-25H2,1-2H3,(H,39,43)/t34-,35-,37-/m0/s1.

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

methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-methylazetidin-1-yl)ethyl]cyclopentyl]carbamate has a molecular weight of 666.90 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-methylazetidin-1-yl)ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 166842809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).