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

C35H50N4O5 — CID 58598067

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

(3S,4R,5R)-2-[[3-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58598067) has the molecular formula C35H50N4O5 and a molecular weight of 606.81 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-2-[[3-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 58598067
• Molecular Formula: C35H50N4O5
• Molecular Weight: 606.81 g/mol
• Exact Mass: 606.38
• IUPAC Name: (3S,4R,5R)-2-[[3-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: C[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(-c3ccccc3C(=O)NCCN(C)C)c2)C[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C35H50N4O5/c1-21-28-17-25(35(28,3)4)18-29(21)37-34(43)32-31(22(2)41)30(20-40)44-39(32)19-23-10-9-11-24(16-23)26-12-7-8-13-27(26)33(42)36-14-15-38(5)6/h7-13,16,21-22,25,28-32,40-41H,14-15,17-20H2,1-6H3,(H,36,42)(H,37,43)/t21-,22-,25-,28+,29-,30-,31+,32-/m0/s1
• InChIKey: PWJPMSPSBCFYPO-FAGJJLGDSA-N
• XLogP: 3.31
• TPSA: 114.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.81
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S,4R,5R)-2-[[3-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58598067) is (3S,4R,5R)-2-[[3-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,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-[[3-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R,5R)-2-[[3-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(-c3ccccc3C(=O)NCCN(C)C)c2)C[C@@H]2C[C@H]1C2(C)C.

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

The InChIKey is PWJPMSPSBCFYPO-FAGJJLGDSA-N. The full InChI is InChI=1S/C35H50N4O5/c1-21-28-17-25(35(28,3)4)18-29(21)37-34(43)32-31(22(2)41)30(20-40)44-39(32)19-23-10-9-11-24(16-23)26-12-7-8-13-27(26)33(42)36-14-15-38(5)6/h7-13,16,21-22,25,28-32,40-41H,14-15,17-20H2,1-6H3,(H,36,42)(H,37,43)/t21-,22-,25-,28+,29-,30-,31+,32-/m0/s1.

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

(3S,4R,5R)-2-[[3-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 606.81 g/mol, XLogP of 3.31, 11 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-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58598067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).