(3S,4S,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C37H54N4O6 — CID 59725143

About (3S,4S,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4S,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 59725143) has the molecular formula C37H54N4O6 and a molecular weight of 650.86 g/mol. Its IUPAC name is (3S,4S,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 59725143
• Molecular Formula: C37H54N4O6
• Molecular Weight: 650.86 g/mol
• Exact Mass: 650.40
• IUPAC Name: (3S,4S,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: CCOc1c(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-c1cccc(C(=O)NCCN(C)C)c1
• InChI: InChI=1S/C37H54N4O6/c1-8-46-34-26(13-10-14-28(34)24-11-9-12-25(17-24)35(44)38-15-16-40(6)7)20-41-33(32(23(3)43)31(21-42)47-41)36(45)39-30-19-27-18-29(22(30)2)37(27,4)5/h9-14,17,22-23,27,29-33,42-43H,8,15-16,18-21H2,1-7H3,(H,38,44)(H,39,45)/t22-,23-,27+,29+,30-,31-,32-,33-/m0/s1
• InChIKey: VRGAVFPJNBPJCH-DLOGGETJSA-N
• XLogP: 3.70
• TPSA: 123.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.86
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3S,4S,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 59725143) is (3S,4S,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,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,4S,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4S,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is CCOc1c(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-c1cccc(C(=O)NCCN(C)C)c1.

What is the InChIKey of (3S,4S,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is VRGAVFPJNBPJCH-DLOGGETJSA-N. The full InChI is InChI=1S/C37H54N4O6/c1-8-46-34-26(13-10-14-28(34)24-11-9-12-25(17-24)35(44)38-15-16-40(6)7)20-41-33(32(23(3)43)31(21-42)47-41)36(45)39-30-19-27-18-29(22(30)2)37(27,4)5/h9-14,17,22-23,27,29-33,42-43H,8,15-16,18-21H2,1-7H3,(H,38,44)(H,39,45)/t22-,23-,27+,29+,30-,31-,32-,33-/m0/s1.

What are the key properties of (3S,4S,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,4S,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 650.86 g/mol, XLogP of 3.70, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-ethoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 59725143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).