(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-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

C42H56FN5O6 — CID 89269041

About (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-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-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-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 89269041) has the molecular formula C42H56FN5O6 and a molecular weight of 745.94 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-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-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-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: 89269041
• Molecular Formula: C42H56FN5O6
• Molecular Weight: 745.94 g/mol
• Exact Mass: 745.42
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-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)cc(F)cc1-c1cccc(C(=O)N[C@@H](Cc2ccccn2)CN(C)C)c1
• InChI: InChI=1S/C42H56FN5O6/c1-24-34-17-29(42(34,3)4)18-35(24)46-41(52)38-37(25(2)50)36(23-49)54-48(38)21-28-16-30(43)19-33(39(28)53-7)26-11-10-12-27(15-26)40(51)45-32(22-47(5)6)20-31-13-8-9-14-44-31/h8-16,19,24-25,29,32,34-38,49-50H,17-18,20-23H2,1-7H3,(H,45,51)(H,46,52)/t24-,25-,29+,32-,34-,35-,36-,37+,38-/m0/s1
• InChIKey: FDZUNEBVIDAJGT-FJGFGPQSSA-N
• XLogP: 4.46
• TPSA: 136.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.94
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-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-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-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 89269041) is (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-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-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-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-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-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)cc(F)cc1-c1cccc(C(=O)N[C@@H](Cc2ccccn2)CN(C)C)c1.

What is the InChIKey of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-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 FDZUNEBVIDAJGT-FJGFGPQSSA-N. The full InChI is InChI=1S/C42H56FN5O6/c1-24-34-17-29(42(34,3)4)18-35(24)46-41(52)38-37(25(2)50)36(23-49)54-48(38)21-28-16-30(43)19-33(39(28)53-7)26-11-10-12-27(15-26)40(51)45-32(22-47(5)6)20-31-13-8-9-14-44-31/h8-16,19,24-25,29,32,34-38,49-50H,17-18,20-23H2,1-7H3,(H,45,51)(H,46,52)/t24-,25-,29+,32-,34-,35-,36-,37+,38-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-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-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-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 745.94 g/mol, XLogP of 4.46, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-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 89269041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).