3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-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-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid

C41H62N6O7Si — CID 58419689

About 3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-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-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid

3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-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-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid (PubChem CID 58419689) has the molecular formula C41H62N6O7Si and a molecular weight of 779.07 g/mol. Its IUPAC name is 3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-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-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-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-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid
• PubChem CID: 58419689
• Molecular Formula: C41H62N6O7Si
• Molecular Weight: 779.07 g/mol
• Exact Mass: 778.44
• IUPAC Name: 3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-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-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid
• SMILES: COc1c(CN2O[C@@H](CN=[N+]=[N-])[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)O)cc(N(C)CCO[Si](C)(C)C(C)(C)C)c1
• InChI: InChI=1S/C41H62N6O7Si/c1-24-32-20-29(41(32,6)7)21-33(24)44-38(49)36-35(25(2)48)34(22-43-45-42)54-47(36)23-26-13-12-14-31(37(26)52-9)27-17-28(39(50)51)19-30(18-27)46(8)15-16-53-55(10,11)40(3,4)5/h12-14,17-19,24-25,29,32-36,48H,15-16,20-23H2,1-11H3,(H,44,49)(H,50,51)/t24-,25-,29-,32+,33-,34-,35+,36-/m0/s1
• InChIKey: HNYAQBZMXMRLOZ-JXBWXWROSA-N
• XLogP: 7.50
• TPSA: 169.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.07
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-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-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid?

The IUPAC name of 3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-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-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid (CID 58419689) is 3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-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-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid.

What is the SMILES notation for 3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-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-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid?

The canonical SMILES for 3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-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-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid is COc1c(CN2O[C@@H](CN=[N+]=[N-])[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)O)cc(N(C)CCO[Si](C)(C)C(C)(C)C)c1.

What is the InChIKey of 3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-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-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid?

The InChIKey is HNYAQBZMXMRLOZ-JXBWXWROSA-N. The full InChI is InChI=1S/C41H62N6O7Si/c1-24-32-20-29(41(32,6)7)21-33(24)44-38(49)36-35(25(2)48)34(22-43-45-42)54-47(36)23-26-13-12-14-31(37(26)52-9)27-17-28(39(50)51)19-30(18-27)46(8)15-16-53-55(10,11)40(3,4)5/h12-14,17-19,24-25,29,32-36,48H,15-16,20-23H2,1-11H3,(H,44,49)(H,50,51)/t24-,25-,29-,32+,33-,34-,35+,36-/m0/s1.

What are the key properties of 3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-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-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid?

3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-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-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid has a molecular weight of 779.07 g/mol, XLogP of 7.50, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-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-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid is sourced from PubChem (CID 58419689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).