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

C38H56N4O5 — CID 88999403

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

(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 88999403) has the molecular formula C38H56N4O5 and a molecular weight of 648.89 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 88999403
• Molecular Formula: C38H56N4O5
• Molecular Weight: 648.89 g/mol
• Exact Mass: 648.43
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: CC(C)[C@@H](CN(C)C)NC(=O)c1cccc(-c2cccc(CN3O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]3C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c2)c1
• InChI: InChI=1S/C38H56N4O5/c1-22(2)32(20-41(7)8)40-36(45)28-14-10-13-27(16-28)26-12-9-11-25(15-26)19-42-35(34(24(4)44)33(21-43)47-42)37(46)39-31-18-29-17-30(23(31)3)38(29,5)6/h9-16,22-24,29-35,43-44H,17-21H2,1-8H3,(H,39,46)(H,40,45)/t23-,24-,29+,30-,31-,32+,33-,34+,35-/m0/s1
• InChIKey: PTHFTQLJLXCJJA-IDFAPICGSA-N
• XLogP: 4.33
• TPSA: 114.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.89
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 88999403) is (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is CC(C)[C@@H](CN(C)C)NC(=O)c1cccc(-c2cccc(CN3O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]3C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c2)c1.

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

The InChIKey is PTHFTQLJLXCJJA-IDFAPICGSA-N. The full InChI is InChI=1S/C38H56N4O5/c1-22(2)32(20-41(7)8)40-36(45)28-14-10-13-27(16-28)26-12-9-11-25(15-26)19-42-35(34(24(4)44)33(21-43)47-42)37(46)39-31-18-29-17-30(23(31)3)38(29,5)6/h9-16,22-24,29-35,43-44H,17-21H2,1-8H3,(H,39,46)(H,40,45)/t23-,24-,29+,30-,31-,32+,33-,34+,35-/m0/s1.

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

(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 648.89 g/mol, XLogP of 4.33, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 88999403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).