3-[3-[[(3S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-5-[methyl-[2-(trifluoromethylsulfonyl)ethyl]amino]benzoic acid

C36H48F3N3O9S — CID 58419784

IUPAC3-[3-[[(3S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-5-[methyl-[2-(trifluoromethylsulfonyl)ethyl]amino]benzoic acid
SMILESCOc1c(CN2O[C@@H](CO)C(C(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)O)cc(N(C)CCS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C36H48F3N3O9S/c1-19-27-15-24(35(27,3)4)16-28(19)40-33(45)31-30(20(2)44)29(18-43)51-42(31)17-21-8-7-9-26(32(21)50-6)22-12-23(34(46)47)14-25(13-22)41(5)10-11-52(48,49)36(37,38)39/h7-9,12-14,19-20,24,27-31,43-44H,10-11,15-18H2,1-6H3,(H,40,45)(H,46,47)/t19-,20?,24-,27+,28-,29-,30?,31-/m0/s1
InChIKeyUKSZWLPUUIHYQM-LZYNLJGQSA-N
MW755.85 g/mol
LogP4.09
Rot. Bonds13

About 3-[3-[[(3S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-5-[methyl-[2-(trifluoromethylsulfonyl)ethyl]amino]benzoic acid

3-[3-[[(3S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-5-[methyl-[2-(trifluoromethylsulfonyl)ethyl]amino]benzoic acid (PubChem CID 58419784) has the molecular formula C36H48F3N3O9S and a molecular weight of 755.85 g/mol. Its IUPAC name is 3-[3-[[(3S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-5-[methyl-[2-(trifluoromethylsulfonyl)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[3-[[(3S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-5-[methyl-[2-(trifluoromethylsulfonyl)ethyl]amino]benzoic acid
PubChem CID58419784
Molecular FormulaC36H48F3N3O9S
Molecular Weight755.85 g/mol
Exact Mass755.31
IUPAC Name3-[3-[[(3S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-5-[methyl-[2-(trifluoromethylsulfonyl)ethyl]amino]benzoic acid
SMILESCOc1c(CN2O[C@@H](CO)C(C(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)O)cc(N(C)CCS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C36H48F3N3O9S/c1-19-27-15-24(35(27,3)4)16-28(19)40-33(45)31-30(20(2)44)29(18-43)51-42(31)17-21-8-7-9-26(32(21)50-6)22-12-23(34(46)47)14-25(13-22)41(5)10-11-52(48,49)36(37,38)39/h7-9,12-14,19-20,24,27-31,43-44H,10-11,15-18H2,1-6H3,(H,40,45)(H,46,47)/t19-,20?,24-,27+,28-,29-,30?,31-/m0/s1
InChIKeyUKSZWLPUUIHYQM-LZYNLJGQSA-N
XLogP4.09
TPSA165.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.85
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[3-[[(3S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-5-[methyl-[2-(trifluoromethylsulfonyl)ethyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(3S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-5-[methyl-[2-(trifluoromethylsulfonyl)ethyl]amino]benzoic acid?
The IUPAC name of 3-[3-[[(3S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-5-[methyl-[2-(trifluoromethylsulfonyl)ethyl]amino]benzoic acid (CID 58419784) is 3-[3-[[(3S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-5-[methyl-[2-(trifluoromethylsulfonyl)ethyl]amino]benzoic acid.
What is the SMILES notation for 3-[3-[[(3S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-5-[methyl-[2-(trifluoromethylsulfonyl)ethyl]amino]benzoic acid?
The canonical SMILES for 3-[3-[[(3S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-5-[methyl-[2-(trifluoromethylsulfonyl)ethyl]amino]benzoic acid is COc1c(CN2O[C@@H](CO)C(C(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)O)cc(N(C)CCS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 3-[3-[[(3S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-5-[methyl-[2-(trifluoromethylsulfonyl)ethyl]amino]benzoic acid?
The InChIKey is UKSZWLPUUIHYQM-LZYNLJGQSA-N. The full InChI is InChI=1S/C36H48F3N3O9S/c1-19-27-15-24(35(27,3)4)16-28(19)40-33(45)31-30(20(2)44)29(18-43)51-42(31)17-21-8-7-9-26(32(21)50-6)22-12-23(34(46)47)14-25(13-22)41(5)10-11-52(48,49)36(37,38)39/h7-9,12-14,19-20,24,27-31,43-44H,10-11,15-18H2,1-6H3,(H,40,45)(H,46,47)/t19-,20?,24-,27+,28-,29-,30?,31-/m0/s1.
What are the key properties of 3-[3-[[(3S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-5-[methyl-[2-(trifluoromethylsulfonyl)ethyl]amino]benzoic acid?
3-[3-[[(3S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-5-[methyl-[2-(trifluoromethylsulfonyl)ethyl]amino]benzoic acid has a molecular weight of 755.85 g/mol, XLogP of 4.09, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(3S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-5-[methyl-[2-(trifluoromethylsulfonyl)ethyl]amino]benzoic acid is sourced from PubChem (CID 58419784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).