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

C38H57N5O6 — CID 59724723

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

(3S,4R,5R)-2-[[2-[2-(dimethylamino)ethoxy]-3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 59724723) has the molecular formula C38H57N5O6 and a molecular weight of 679.90 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[2-[2-(dimethylamino)ethoxy]-3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-2-[[2-[2-(dimethylamino)ethoxy]-3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 59724723
• Molecular Formula: C38H57N5O6
• Molecular Weight: 679.90 g/mol
• Exact Mass: 679.43
• IUPAC Name: (3S,4R,5R)-2-[[2-[2-(dimethylamino)ethoxy]-3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: CNC(=O)c1cc(-c2cccc(CN3O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]3C(=O)NC3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)c2OCCN(C)C)cc(N(C)C)c1
• InChI: InChI=1S/C38H57N5O6/c1-22-30-18-27(38(30,3)4)19-31(22)40-37(47)34-33(23(2)45)32(21-44)49-43(34)20-24-11-10-12-29(35(24)48-14-13-41(6)7)25-15-26(36(46)39-5)17-28(16-25)42(8)9/h10-12,15-17,22-23,27,30-34,44-45H,13-14,18-21H2,1-9H3,(H,39,46)(H,40,47)/t22-,23-,27-,30-,31?,32-,33+,34-/m0/s1
• InChIKey: BAXBIHHKPDUEPI-IAMPRGNESA-N
• XLogP: 3.38
• TPSA: 126.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.90
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3S,4R,5R)-2-[[2-[2-(dimethylamino)ethoxy]-3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 59724723) is (3S,4R,5R)-2-[[2-[2-(dimethylamino)ethoxy]-3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5S)-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-[[2-[2-(dimethylamino)ethoxy]-3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R,5R)-2-[[2-[2-(dimethylamino)ethoxy]-3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is CNC(=O)c1cc(-c2cccc(CN3O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]3C(=O)NC3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)c2OCCN(C)C)cc(N(C)C)c1.

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

The InChIKey is BAXBIHHKPDUEPI-IAMPRGNESA-N. The full InChI is InChI=1S/C38H57N5O6/c1-22-30-18-27(38(30,3)4)19-31(22)40-37(47)34-33(23(2)45)32(21-44)49-43(34)20-24-11-10-12-29(35(24)48-14-13-41(6)7)25-15-26(36(46)39-5)17-28(16-25)42(8)9/h10-12,15-17,22-23,27,30-34,44-45H,13-14,18-21H2,1-9H3,(H,39,46)(H,40,47)/t22-,23-,27-,30-,31?,32-,33+,34-/m0/s1.

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

(3S,4R,5R)-2-[[2-[2-(dimethylamino)ethoxy]-3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 679.90 g/mol, XLogP of 3.38, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[2-[2-(dimethylamino)ethoxy]-3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 59724723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).