methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-(methoxymethyl)-1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate

C38H53FN4O6S — CID 162481568

About methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-(methoxymethyl)-1-[4-(oxetan-3-ylsulfonyl)phenyl]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-(methoxymethyl)-1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate (PubChem CID 162481568) 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-(methoxymethyl)-1-[4-(oxetan-3-ylsulfonyl)phenyl]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-(methoxymethyl)-1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
• PubChem CID: 162481568
• 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-(methoxymethyl)-1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
• SMILES: COCC1(CN2CCC([C@@](CN3CCC3)(c3cccc(F)c3)[C@H]3CCC[C@@H]3NC(=O)OC)CC2)CN(c2ccc(S(=O)(=O)C3COC3)cc2)C1
• InChI: InChI=1S/C38H53FN4O6S/c1-47-27-37(24-43(25-37)31-10-12-32(13-11-31)50(45,46)33-21-49-22-33)23-42-18-14-28(15-19-42)38(26-41-16-5-17-41,29-6-3-7-30(39)20-29)34-8-4-9-35(34)40-36(44)48-2/h3,6-7,10-13,20,28,33-35H,4-5,8-9,14-19,21-27H2,1-2H3,(H,40,44)/t34-,35-,38-/m0/s1
• InChIKey: BDLGNEFLXPGYTK-XFKJAIHHSA-N
• XLogP: 4.33
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.93
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
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-(methoxymethyl)-1-[4-(oxetan-3-ylsulfonyl)phenyl]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-(methoxymethyl)-1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate (CID 162481568) is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-(methoxymethyl)-1-[4-(oxetan-3-ylsulfonyl)phenyl]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-(methoxymethyl)-1-[4-(oxetan-3-ylsulfonyl)phenyl]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-(methoxymethyl)-1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate is COCC1(CN2CCC([C@@](CN3CCC3)(c3cccc(F)c3)[C@H]3CCC[C@@H]3NC(=O)OC)CC2)CN(c2ccc(S(=O)(=O)C3COC3)cc2)C1.

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

The InChIKey is BDLGNEFLXPGYTK-XFKJAIHHSA-N. The full InChI is InChI=1S/C38H53FN4O6S/c1-47-27-37(24-43(25-37)31-10-12-32(13-11-31)50(45,46)33-21-49-22-33)23-42-18-14-28(15-19-42)38(26-41-16-5-17-41,29-6-3-7-30(39)20-29)34-8-4-9-35(34)40-36(44)48-2/h3,6-7,10-13,20,28,33-35H,4-5,8-9,14-19,21-27H2,1-2H3,(H,40,44)/t34-,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-(methoxymethyl)-1-[4-(oxetan-3-ylsulfonyl)phenyl]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-(methoxymethyl)-1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate has a molecular weight of 712.93 g/mol, XLogP of 4.33, 13 rotatable bonds, 1 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-(methoxymethyl)-1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 162481568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).