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

C38H52F2N4O5S — CID 151115261

About methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-(3-hydroxy-3-methylcyclobutyl)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-[4-(3-hydroxy-3-methylcyclobutyl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (PubChem CID 151115261) has the molecular formula C38H52F2N4O5S and a molecular weight of 714.92 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-(3-hydroxy-3-methylcyclobutyl)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-[4-(3-hydroxy-3-methylcyclobutyl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
• PubChem CID: 151115261
• Molecular Formula: C38H52F2N4O5S
• Molecular Weight: 714.92 g/mol
• Exact Mass: 714.36
• IUPAC Name: methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-(3-hydroxy-3-methylcyclobutyl)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)C4CC(C)(O)C4)cc3)C2)CC1
• InChI: InChI=1S/C38H52F2N4O5S/c1-36(46)21-32(22-36)50(47,48)31-12-10-30(11-13-31)44-24-37(40,25-44)23-43-18-14-27(15-19-43)38(26-42-16-5-17-42,28-6-3-7-29(39)20-28)33-8-4-9-34(33)41-35(45)49-2/h3,6-7,10-13,20,27,32-34,46H,4-5,8-9,14-19,21-26H2,1-2H3,(H,41,45)/t32?,33-,34-,36?,38-/m0/s1
• InChIKey: MRABDKJXXQDGDV-GARJGBEBSA-N
• XLogP: 4.92
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.92
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-(3-hydroxy-3-methylcyclobutyl)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-[4-(3-hydroxy-3-methylcyclobutyl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (CID 151115261) is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-(3-hydroxy-3-methylcyclobutyl)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-[4-(3-hydroxy-3-methylcyclobutyl)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-[4-(3-hydroxy-3-methylcyclobutyl)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)C4CC(C)(O)C4)cc3)C2)CC1.

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

The InChIKey is MRABDKJXXQDGDV-GARJGBEBSA-N. The full InChI is InChI=1S/C38H52F2N4O5S/c1-36(46)21-32(22-36)50(47,48)31-12-10-30(11-13-31)44-24-37(40,25-44)23-43-18-14-27(15-19-43)38(26-42-16-5-17-42,28-6-3-7-29(39)20-28)33-8-4-9-34(33)41-35(45)49-2/h3,6-7,10-13,20,27,32-34,46H,4-5,8-9,14-19,21-26H2,1-2H3,(H,41,45)/t32?,33-,34-,36?,38-/m0/s1.

What are the key properties of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-(3-hydroxy-3-methylcyclobutyl)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-[4-(3-hydroxy-3-methylcyclobutyl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate has a molecular weight of 714.92 g/mol, XLogP of 4.92, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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-[4-(3-hydroxy-3-methylcyclobutyl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 151115261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).