(3S,4R,5R)-2-[[3-[3-fluoro-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]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

C38H54FN3O7 — CID 58420152

About (3S,4R,5R)-2-[[3-[3-fluoro-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]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,4R,5R)-2-[[3-[3-fluoro-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]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 58420152) has the molecular formula C38H54FN3O7 and a molecular weight of 683.86 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-fluoro-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]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,4R,5R)-2-[[3-[3-fluoro-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]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: 58420152
• Molecular Formula: C38H54FN3O7
• Molecular Weight: 683.86 g/mol
• Exact Mass: 683.39
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-fluoro-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]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-c1cc(F)cc(C(=O)N[C@H](CO)CC(C)C)c1
• InChI: InChI=1S/C38H54FN3O7/c1-20(2)11-28(18-43)40-36(46)25-12-24(13-27(39)14-25)29-10-8-9-23(35(29)48-7)17-42-34(33(22(4)45)32(19-44)49-42)37(47)41-31-16-26-15-30(21(31)3)38(26,5)6/h8-10,12-14,20-22,26,28,30-34,43-45H,11,15-19H2,1-7H3,(H,40,46)(H,41,47)/t21-,22-,26+,28-,30-,31-,32-,33+,34-/m0/s1
• InChIKey: BNHMOVWVMLUQBY-YLZBUIMUSA-N
• XLogP: 4.30
• TPSA: 140.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.86
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-fluoro-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]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,4R,5R)-2-[[3-[3-fluoro-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]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 58420152) is (3S,4R,5R)-2-[[3-[3-fluoro-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]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,4R,5R)-2-[[3-[3-fluoro-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]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,4R,5R)-2-[[3-[3-fluoro-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]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-c1cc(F)cc(C(=O)N[C@H](CO)CC(C)C)c1.

What is the InChIKey of (3S,4R,5R)-2-[[3-[3-fluoro-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]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 BNHMOVWVMLUQBY-YLZBUIMUSA-N. The full InChI is InChI=1S/C38H54FN3O7/c1-20(2)11-28(18-43)40-36(46)25-12-24(13-27(39)14-25)29-10-8-9-23(35(29)48-7)17-42-34(33(22(4)45)32(19-44)49-42)37(47)41-31-16-26-15-30(21(31)3)38(26,5)6/h8-10,12-14,20-22,26,28,30-34,43-45H,11,15-19H2,1-7H3,(H,40,46)(H,41,47)/t21-,22-,26+,28-,30-,31-,32-,33+,34-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[3-fluoro-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]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,4R,5R)-2-[[3-[3-fluoro-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]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 683.86 g/mol, XLogP of 4.30, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[3-fluoro-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]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 58420152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).