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

C41H63FN4O5 — CID 11686290

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

(3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-fluoro-6-methoxyphenyl)methyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 11686290) has the molecular formula C41H63FN4O5 and a molecular weight of 710.98 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-fluoro-6-methoxyphenyl)methyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-fluoro-6-methoxyphenyl)methyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 11686290
• Molecular Formula: C41H63FN4O5
• Molecular Weight: 710.98 g/mol
• Exact Mass: 710.48
• IUPAC Name: (3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-fluoro-6-methoxyphenyl)methyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: COc1cccc(F)c1CN(Cc1cccc(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2CC3CC([C@H]2C)C3(C)C)c1)[C@@H](CC(C)C)CN(C)C
• InChI: InChI=1S/C41H63FN4O5/c1-25(2)16-31(22-44(7)8)45(23-32-34(42)14-11-15-36(32)50-9)20-28-12-10-13-29(17-28)21-46-39(38(27(4)48)37(24-47)51-46)40(49)43-35-19-30-18-33(26(35)3)41(30,5)6/h10-15,17,25-27,30-31,33,35,37-39,47-48H,16,18-24H2,1-9H3,(H,43,49)/t26-,27+,30?,31+,33?,35+,37+,38-,39+/m1/s1
• InChIKey: NEPUNLGCGFVEFY-OBWFPYAUSA-N
• XLogP: 5.47
• TPSA: 97.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.98
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-fluoro-6-methoxyphenyl)methyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 11686290) is (3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-fluoro-6-methoxyphenyl)methyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-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-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-fluoro-6-methoxyphenyl)methyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-fluoro-6-methoxyphenyl)methyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1cccc(F)c1CN(Cc1cccc(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2CC3CC([C@H]2C)C3(C)C)c1)[C@@H](CC(C)C)CN(C)C.

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

The InChIKey is NEPUNLGCGFVEFY-OBWFPYAUSA-N. The full InChI is InChI=1S/C41H63FN4O5/c1-25(2)16-31(22-44(7)8)45(23-32-34(42)14-11-15-36(32)50-9)20-28-12-10-13-29(17-28)21-46-39(38(27(4)48)37(24-47)51-46)40(49)43-35-19-30-18-33(26(35)3)41(30,5)6/h10-15,17,25-27,30-31,33,35,37-39,47-48H,16,18-24H2,1-9H3,(H,43,49)/t26-,27+,30?,31+,33?,35+,37+,38-,39+/m1/s1.

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

(3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-fluoro-6-methoxyphenyl)methyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 710.98 g/mol, XLogP of 5.47, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-fluoro-6-methoxyphenyl)methyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 11686290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).