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

C40H59FN4O6 — CID 58420083

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

(3S,4R,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58420083) has the molecular formula C40H59FN4O6 and a molecular weight of 710.93 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,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-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 58420083
• Molecular Formula: C40H59FN4O6
• Molecular Weight: 710.93 g/mol
• Exact Mass: 710.44
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,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)N[C@H](CC(C)C)CN(C)C)c1
• InChI: InChI=1S/C40H59FN4O6/c1-22(2)15-28(20-44(7)8)42-38(48)30-16-25(13-14-32(30)41)29-12-10-11-26(37(29)50-9)19-45-36(35(24(4)47)34(21-46)51-45)39(49)43-33-18-27-17-31(23(33)3)40(27,5)6/h10-14,16,22-24,27-28,31,33-36,46-47H,15,17-21H2,1-9H3,(H,42,48)(H,43,49)/t23-,24-,27+,28+,31+,33-,34-,35+,36-/m0/s1
• InChIKey: XLNNYMIIGMWCFL-SJEBUMGHSA-N
• XLogP: 4.87
• TPSA: 123.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.93
LogP ≤ 5	4.87
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-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,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-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58420083) is (3S,4R,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,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-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,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-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,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)N[C@H](CC(C)C)CN(C)C)c1.

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

The InChIKey is XLNNYMIIGMWCFL-SJEBUMGHSA-N. The full InChI is InChI=1S/C40H59FN4O6/c1-22(2)15-28(20-44(7)8)42-38(48)30-16-25(13-14-32(30)41)29-12-10-11-26(37(29)50-9)19-45-36(35(24(4)47)34(21-46)51-45)39(49)43-33-18-27-17-31(23(33)3)40(27,5)6/h10-14,16,22-24,27-28,31,33-36,46-47H,15,17-21H2,1-9H3,(H,42,48)(H,43,49)/t23-,24-,27+,28+,31+,33-,34-,35+,36-/m0/s1.

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

(3S,4R,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 710.93 g/mol, XLogP of 4.87, 14 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-[[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-4-fluorophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58420083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).