(3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C36H51FN4O6 — CID 58419743

About (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58419743) has the molecular formula C36H51FN4O6 and a molecular weight of 654.82 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 58419743
• Molecular Formula: C36H51FN4O6
• Molecular Weight: 654.82 g/mol
• Exact Mass: 654.38
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1ccc(F)c(C(=O)NCCN(C)C)c1
• InChI: InChI=1S/C36H51FN4O6/c1-20-27-16-24(36(27,3)4)17-29(20)39-35(45)32-31(21(2)43)30(19-42)47-41(32)18-23-9-8-10-25(33(23)46-7)22-11-12-28(37)26(15-22)34(44)38-13-14-40(5)6/h8-12,15,20-21,24,27,29-32,42-43H,13-14,16-19H2,1-7H3,(H,38,44)(H,39,45)/t20-,21-,24-,27-,29-,30-,31+,32-/m0/s1
• InChIKey: NUUVYRVIJONHEJ-XVCKKSLJSA-N
• XLogP: 3.45
• TPSA: 123.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.82
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58419743) is (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

What is the SMILES notation for (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1ccc(F)c(C(=O)NCCN(C)C)c1.

What is the InChIKey of (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is NUUVYRVIJONHEJ-XVCKKSLJSA-N. The full InChI is InChI=1S/C36H51FN4O6/c1-20-27-16-24(36(27,3)4)17-29(20)39-35(45)32-31(21(2)43)30(19-42)47-41(32)18-23-9-8-10-25(33(23)46-7)22-11-12-28(37)26(15-22)34(44)38-13-14-40(5)6/h8-12,15,20-21,24,27,29-32,42-43H,13-14,16-19H2,1-7H3,(H,38,44)(H,39,45)/t20-,21-,24-,27-,29-,30-,31+,32-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 654.82 g/mol, XLogP of 3.45, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58419743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).