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

C36H52N4O5 — CID 58597892

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

(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylamino)phenyl]phenyl]methyl]-N-[(1R,2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58597892) has the molecular formula C36H52N4O5 and a molecular weight of 620.83 g/mol. Its IUPAC name is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylamino)phenyl]phenyl]methyl]-N-[(1R,2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylamino)phenyl]phenyl]methyl]-N-[(1R,2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 58597892
• Molecular Formula: C36H52N4O5
• Molecular Weight: 620.83 g/mol
• Exact Mass: 620.39
• IUPAC Name: (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylamino)phenyl]phenyl]methyl]-N-[(1R,2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: C[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(-c3ccc(NCCN4CCOCC4)cc3)c2)[C@@H]1C(=O)NC1CC2C[C@H]([C@@H]1C)C2(C)C
• InChI: InChI=1S/C36H52N4O5/c1-23-30-19-28(36(30,3)4)20-31(23)38-35(43)34-33(24(2)42)32(22-41)45-40(34)21-25-6-5-7-27(18-25)26-8-10-29(11-9-26)37-12-13-39-14-16-44-17-15-39/h5-11,18,23-24,28,30-34,37,41-42H,12-17,19-22H2,1-4H3,(H,38,43)/t23-,24-,28?,30+,31?,32-,33+,34-/m0/s1
• InChIKey: RLIZLQKCCZZCNT-GMFURFHOSA-N
• XLogP: 3.76
• TPSA: 106.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.83
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylamino)phenyl]phenyl]methyl]-N-[(1R,2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58597892) is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylamino)phenyl]phenyl]methyl]-N-[(1R,2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

What is the SMILES notation for (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylamino)phenyl]phenyl]methyl]-N-[(1R,2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylamino)phenyl]phenyl]methyl]-N-[(1R,2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(-c3ccc(NCCN4CCOCC4)cc3)c2)[C@@H]1C(=O)NC1CC2C[C@H]([C@@H]1C)C2(C)C.

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

The InChIKey is RLIZLQKCCZZCNT-GMFURFHOSA-N. The full InChI is InChI=1S/C36H52N4O5/c1-23-30-19-28(36(30,3)4)20-31(23)38-35(43)34-33(24(2)42)32(22-41)45-40(34)21-25-6-5-7-27(18-25)26-8-10-29(11-9-26)37-12-13-39-14-16-44-17-15-39/h5-11,18,23-24,28,30-34,37,41-42H,12-17,19-22H2,1-4H3,(H,38,43)/t23-,24-,28?,30+,31?,32-,33+,34-/m0/s1.

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

(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylamino)phenyl]phenyl]methyl]-N-[(1R,2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 620.83 g/mol, XLogP of 3.76, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylamino)phenyl]phenyl]methyl]-N-[(1R,2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58597892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).