methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate

C38H49F2N5O3 — CID 163853157

About methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate

methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate (PubChem CID 163853157) has the molecular formula C38H49F2N5O3 and a molecular weight of 661.84 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
• PubChem CID: 163853157
• Molecular Formula: C38H49F2N5O3
• Molecular Weight: 661.84 g/mol
• Exact Mass: 661.38
• IUPAC Name: methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
• SMILES: COC(=O)C[C@H]1CCC[C@@H]1[C@](CNC(C)=O)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(C#N)c(CN4CC(F)C4)c3)C2)CC1
• InChI: InChI=1S/C38H49F2N5O3/c1-26(46)42-25-38(32-6-4-7-33(39)17-32,36-8-3-5-28(36)16-37(47)48-2)31-11-13-43(14-12-31)19-27-20-45(21-27)35-10-9-29(18-41)30(15-35)22-44-23-34(40)24-44/h4,6-7,9-10,15,17,27-28,31,34,36H,3,5,8,11-14,16,19-25H2,1-2H3,(H,42,46)/t28-,36+,38+/m1/s1
• InChIKey: OWBLLUBVLFXZCP-SZKWXXHOSA-N
• XLogP: 5.05
• TPSA: 88.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.84
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

The IUPAC name of methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate (CID 163853157) is methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate.

What is the SMILES notation for methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

The canonical SMILES for methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate is COC(=O)C[C@H]1CCC[C@@H]1[C@](CNC(C)=O)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(C#N)c(CN4CC(F)C4)c3)C2)CC1.

What is the InChIKey of methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

The InChIKey is OWBLLUBVLFXZCP-SZKWXXHOSA-N. The full InChI is InChI=1S/C38H49F2N5O3/c1-26(46)42-25-38(32-6-4-7-33(39)17-32,36-8-3-5-28(36)16-37(47)48-2)31-11-13-43(14-12-31)19-27-20-45(21-27)35-10-9-29(18-41)30(15-35)22-44-23-34(40)24-44/h4,6-7,9-10,15,17,27-28,31,34,36H,3,5,8,11-14,16,19-25H2,1-2H3,(H,42,46)/t28-,36+,38+/m1/s1.

What are the key properties of methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate has a molecular weight of 661.84 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate is sourced from PubChem (CID 163853157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).