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

C40H50FN3O6 — CID 58419645

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

(3S,4S,5R)-2-[[3-[4-fluoro-3-(2-phenylethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58419645) has the molecular formula C40H50FN3O6 and a molecular weight of 687.85 g/mol. Its IUPAC name is (3S,4S,5R)-2-[[3-[4-fluoro-3-(2-phenylethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-2-[[3-[4-fluoro-3-(2-phenylethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 58419645
• Molecular Formula: C40H50FN3O6
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.37
• IUPAC Name: (3S,4S,5R)-2-[[3-[4-fluoro-3-(2-phenylethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-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)NCCc2ccccc2)c1
• InChI: InChI=1S/C40H50FN3O6/c1-23-31-19-28(40(31,3)4)20-33(23)43-39(48)36-35(24(2)46)34(22-45)50-44(36)21-27-12-9-13-29(37(27)49-5)26-14-15-32(41)30(18-26)38(47)42-17-16-25-10-7-6-8-11-25/h6-15,18,23-24,28,31,33-36,45-46H,16-17,19-22H2,1-5H3,(H,42,47)(H,43,48)/t23-,24-,28+,31-,33-,34-,35-,36-/m0/s1
• InChIKey: LQKBRAXGVCOQRV-FFAZWSOWSA-N
• XLogP: 5.13
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-2-[[3-[4-fluoro-3-(2-phenylethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58419645) is (3S,4S,5R)-2-[[3-[4-fluoro-3-(2-phenylethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

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

The canonical SMILES for (3S,4S,5R)-2-[[3-[4-fluoro-3-(2-phenylethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-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)NCCc2ccccc2)c1.

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

The InChIKey is LQKBRAXGVCOQRV-FFAZWSOWSA-N. The full InChI is InChI=1S/C40H50FN3O6/c1-23-31-19-28(40(31,3)4)20-33(23)43-39(48)36-35(24(2)46)34(22-45)50-44(36)21-27-12-9-13-29(37(27)49-5)26-14-15-32(41)30(18-26)38(47)42-17-16-25-10-7-6-8-11-25/h6-15,18,23-24,28,31,33-36,45-46H,16-17,19-22H2,1-5H3,(H,42,47)(H,43,48)/t23-,24-,28+,31-,33-,34-,35-,36-/m0/s1.

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

(3S,4S,5R)-2-[[3-[4-fluoro-3-(2-phenylethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 687.85 g/mol, XLogP of 5.13, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-2-[[3-[4-fluoro-3-(2-phenylethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58419645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).