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-methylsulfonylethyl)amino]benzoic acid

C36H51N3O9S — CID 58419659

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-methylsulfonylethyl)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-methylsulfonylethyl)amino]benzoic acid (PubChem CID 58419659) has the molecular formula C36H51N3O9S and a molecular weight of 701.88 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-methylsulfonylethyl)amino]benzoic acid.

Molecular Properties

• Compound Name: 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-methylsulfonylethyl)amino]benzoic acid
• PubChem CID: 58419659
• Molecular Formula: C36H51N3O9S
• Molecular Weight: 701.88 g/mol
• Exact Mass: 701.33
• IUPAC Name: 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-methylsulfonylethyl)amino]benzoic acid
• SMILES: 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(C)(=O)=O)c1
• InChI: InChI=1S/C36H51N3O9S/c1-20-28-16-25(36(28,3)4)17-29(20)37-34(42)32-31(21(2)41)30(19-40)48-39(32)18-22-9-8-10-27(33(22)47-6)23-13-24(35(43)44)15-26(14-23)38(5)11-12-49(7,45)46/h8-10,13-15,20-21,25,28-32,40-41H,11-12,16-19H2,1-7H3,(H,37,42)(H,43,44)/t20-,21?,25-,28+,29-,30-,31?,32-/m0/s1
• InChIKey: XRSSXRAKMIYFCU-ZVYDXZRWSA-N
• XLogP: 3.20
• TPSA: 165.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.88
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-methylsulfonylethyl)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-methylsulfonylethyl)amino]benzoic acid (CID 58419659) 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-methylsulfonylethyl)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-methylsulfonylethyl)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-methylsulfonylethyl)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(C)(=O)=O)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-methylsulfonylethyl)amino]benzoic acid?

The InChIKey is XRSSXRAKMIYFCU-ZVYDXZRWSA-N. The full InChI is InChI=1S/C36H51N3O9S/c1-20-28-16-25(36(28,3)4)17-29(20)37-34(42)32-31(21(2)41)30(19-40)48-39(32)18-22-9-8-10-27(33(22)47-6)23-13-24(35(43)44)15-26(14-23)38(5)11-12-49(7,45)46/h8-10,13-15,20-21,25,28-32,40-41H,11-12,16-19H2,1-7H3,(H,37,42)(H,43,44)/t20-,21?,25-,28+,29-,30-,31?,32-/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-methylsulfonylethyl)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-methylsulfonylethyl)amino]benzoic acid has a molecular weight of 701.88 g/mol, XLogP of 3.20, 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-methylsulfonylethyl)amino]benzoic acid is sourced from PubChem (CID 58419659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).