(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)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

C44H57F3N4O6 — CID 58419623

About (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)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-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)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 58419623) has the molecular formula C44H57F3N4O6 and a molecular weight of 794.96 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)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-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)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: 58419623
• Molecular Formula: C44H57F3N4O6
• Molecular Weight: 794.96 g/mol
• Exact Mass: 794.42
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)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(C(=O)N[C@@H](Cc2ccccc2)CN(C)C)cc(C(F)(F)F)c1
• InChI: InChI=1S/C44H57F3N4O6/c1-25-35-20-31(43(35,3)4)21-36(25)49-42(55)39-38(26(2)53)37(24-52)57-51(39)22-28-14-11-15-34(40(28)56-7)29-17-30(19-32(18-29)44(45,46)47)41(54)48-33(23-50(5)6)16-27-12-9-8-10-13-27/h8-15,17-19,25-26,31,33,35-39,52-53H,16,20-24H2,1-7H3,(H,48,54)(H,49,55)/t25-,26-,31+,33-,35-,36-,37-,38+,39-/m0/s1
• InChIKey: DINMWDFIQSTLBA-RPZLDSPOSA-N
• XLogP: 5.94
• TPSA: 123.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.96
LogP ≤ 5	5.94
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-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)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-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)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 58419623) is (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)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-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)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-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)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(C(=O)N[C@@H](Cc2ccccc2)CN(C)C)cc(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-(trifluoromethyl)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 DINMWDFIQSTLBA-RPZLDSPOSA-N. The full InChI is InChI=1S/C44H57F3N4O6/c1-25-35-20-31(43(35,3)4)21-36(25)49-42(55)39-38(26(2)53)37(24-52)57-51(39)22-28-14-11-15-34(40(28)56-7)29-17-30(19-32(18-29)44(45,46)47)41(54)48-33(23-50(5)6)16-27-12-9-8-10-13-27/h8-15,17-19,25-26,31,33,35-39,52-53H,16,20-24H2,1-7H3,(H,48,54)(H,49,55)/t25-,26-,31+,33-,35-,36-,37-,38+,39-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)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-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)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 794.96 g/mol, XLogP of 5.94, 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-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(trifluoromethyl)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 58419623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).