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

C38H53FN4O6S — CID 166842931

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

methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-hydroxy-1-[4-[(3S)-oxan-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate (PubChem CID 166842931) has the molecular formula C38H53FN4O6S and a molecular weight of 712.93 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-hydroxy-1-[4-[(3S)-oxan-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-hydroxy-1-[4-[(3S)-oxan-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
• PubChem CID: 166842931
• Molecular Formula: C38H53FN4O6S
• Molecular Weight: 712.93 g/mol
• Exact Mass: 712.37
• IUPAC Name: methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-hydroxy-1-[4-[(3S)-oxan-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
• SMILES: COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(O)CN(c3ccc(S(=O)(=O)[C@H]4CCCOC4)cc3)C2)CC1
• InChI: InChI=1S/C38H53FN4O6S/c1-48-36(44)40-35-10-3-9-34(35)38(27-41-17-5-18-41,29-6-2-7-30(39)22-29)28-15-19-42(20-16-28)24-37(45)25-43(26-37)31-11-13-32(14-12-31)50(46,47)33-8-4-21-49-23-33/h2,6-7,11-14,22,28,33-35,45H,3-5,8-10,15-21,23-27H2,1H3,(H,40,44)/t33-,34-,35-,38-/m0/s1
• InChIKey: CDALHEWXAGMGCW-RNHIQORTSA-N
• XLogP: 4.21
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.93
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-hydroxy-1-[4-[(3S)-oxan-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate (CID 166842931) is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-hydroxy-1-[4-[(3S)-oxan-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate.

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

The canonical SMILES for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-hydroxy-1-[4-[(3S)-oxan-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(O)CN(c3ccc(S(=O)(=O)[C@H]4CCCOC4)cc3)C2)CC1.

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

The InChIKey is CDALHEWXAGMGCW-RNHIQORTSA-N. The full InChI is InChI=1S/C38H53FN4O6S/c1-48-36(44)40-35-10-3-9-34(35)38(27-41-17-5-18-41,29-6-2-7-30(39)22-29)28-15-19-42(20-16-28)24-37(45)25-43(26-37)31-11-13-32(14-12-31)50(46,47)33-8-4-21-49-23-33/h2,6-7,11-14,22,28,33-35,45H,3-5,8-10,15-21,23-27H2,1H3,(H,40,44)/t33-,34-,35-,38-/m0/s1.

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

methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-hydroxy-1-[4-[(3S)-oxan-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate has a molecular weight of 712.93 g/mol, XLogP of 4.21, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-hydroxy-1-[4-[(3S)-oxan-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 166842931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).