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

C47H65F3N6O8S — CID 58419687

About (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[methyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-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-phenylpropan-2-yl]carbamoyl]-5-[methyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58419687) has the molecular formula C47H65F3N6O8S and a molecular weight of 931.13 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[methyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-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-phenylpropan-2-yl]carbamoyl]-5-[methyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 58419687
• Molecular Formula: C47H65F3N6O8S
• Molecular Weight: 931.13 g/mol
• Exact Mass: 930.45
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[methyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-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(C(=O)N[C@@H](Cc2ccccc2)CN(C)C)cc(N(C)CCNS(=O)(=O)C(F)(F)F)c1
• InChI: InChI=1S/C47H65F3N6O8S/c1-28-38-23-34(46(38,3)4)24-39(28)53-45(60)42-41(29(2)58)40(27-57)64-56(42)25-31-15-12-16-37(43(31)63-8)32-20-33(22-36(21-32)55(7)18-17-51-65(61,62)47(48,49)50)44(59)52-35(26-54(5)6)19-30-13-10-9-11-14-30/h9-16,20-22,28-29,34-35,38-42,51,57-58H,17-19,23-27H2,1-8H3,(H,52,59)(H,53,60)/t28-,29-,34-,35-,38+,39-,40-,41+,42-/m0/s1
• InChIKey: WVXZHMIEMWYETM-OLFDXJCJSA-N
• XLogP: 4.80
• TPSA: 173.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.13
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[methyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-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-phenylpropan-2-yl]carbamoyl]-5-[methyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58419687) is (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[methyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-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-phenylpropan-2-yl]carbamoyl]-5-[methyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-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-phenylpropan-2-yl]carbamoyl]-5-[methyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-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(C(=O)N[C@@H](Cc2ccccc2)CN(C)C)cc(N(C)CCNS(=O)(=O)C(F)(F)F)c1.

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

The InChIKey is WVXZHMIEMWYETM-OLFDXJCJSA-N. The full InChI is InChI=1S/C47H65F3N6O8S/c1-28-38-23-34(46(38,3)4)24-39(28)53-45(60)42-41(29(2)58)40(27-57)64-56(42)25-31-15-12-16-37(43(31)63-8)32-20-33(22-36(21-32)55(7)18-17-51-65(61,62)47(48,49)50)44(59)52-35(26-54(5)6)19-30-13-10-9-11-14-30/h9-16,20-22,28-29,34-35,38-42,51,57-58H,17-19,23-27H2,1-8H3,(H,52,59)(H,53,60)/t28-,29-,34-,35-,38+,39-,40-,41+,42-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[methyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-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-phenylpropan-2-yl]carbamoyl]-5-[methyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 931.13 g/mol, XLogP of 4.80, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[methyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58419687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).