methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[(3S)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]azepan-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

C44H61F3N6O7S2 — CID 156718692

About methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[(3S)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]azepan-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-[[3-fluoro-1-[2-fluoro-4-[(3S)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]azepan-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (PubChem CID 156718692) has the molecular formula C44H61F3N6O7S2 and a molecular weight of 907.13 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[(3S)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]azepan-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-[[3-fluoro-1-[2-fluoro-4-[(3S)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]azepan-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
• PubChem CID: 156718692
• Molecular Formula: C44H61F3N6O7S2
• Molecular Weight: 907.13 g/mol
• Exact Mass: 906.40
• IUPAC Name: methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[(3S)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]azepan-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(CC2(F)CN(c3ccc(S(=O)(=O)[C@H]4CCCCN(C(=O)NC/C=C/S(C)(=O)=O)C4)cc3F)C2)CC1
• InChI: InChI=1S/C44H61F3N6O7S2/c1-60-42(55)49-39-13-6-12-37(39)44(31-50-19-8-20-50,33-9-5-10-34(45)25-33)32-16-22-51(23-17-32)28-43(47)29-53(30-43)40-15-14-35(26-38(40)46)62(58,59)36-11-3-4-21-52(27-36)41(54)48-18-7-24-61(2,56)57/h5,7,9-10,14-15,24-26,32,36-37,39H,3-4,6,8,11-13,16-23,27-31H2,1-2H3,(H,48,54)(H,49,55)/b24-7+/t36-,37-,39-,44-/m0/s1
• InChIKey: XADSGTOWSUMBDE-FTGDRVOYSA-N
• XLogP: 5.27
• TPSA: 148.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.13
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[(3S)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]azepan-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-[[3-fluoro-1-[2-fluoro-4-[(3S)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]azepan-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (CID 156718692) is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[(3S)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]azepan-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-[[3-fluoro-1-[2-fluoro-4-[(3S)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]azepan-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-[[3-fluoro-1-[2-fluoro-4-[(3S)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]azepan-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(CC2(F)CN(c3ccc(S(=O)(=O)[C@H]4CCCCN(C(=O)NC/C=C/S(C)(=O)=O)C4)cc3F)C2)CC1.

What is the InChIKey of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[(3S)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]azepan-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?

The InChIKey is XADSGTOWSUMBDE-FTGDRVOYSA-N. The full InChI is InChI=1S/C44H61F3N6O7S2/c1-60-42(55)49-39-13-6-12-37(39)44(31-50-19-8-20-50,33-9-5-10-34(45)25-33)32-16-22-51(23-17-32)28-43(47)29-53(30-43)40-15-14-35(26-38(40)46)62(58,59)36-11-3-4-21-52(27-36)41(54)48-18-7-24-61(2,56)57/h5,7,9-10,14-15,24-26,32,36-37,39H,3-4,6,8,11-13,16-23,27-31H2,1-2H3,(H,48,54)(H,49,55)/b24-7+/t36-,37-,39-,44-/m0/s1.

What are the key properties of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[(3S)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]azepan-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-[[3-fluoro-1-[2-fluoro-4-[(3S)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]azepan-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate has a molecular weight of 907.13 g/mol, XLogP of 5.27, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[(3S)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]azepan-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 156718692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).