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

C37H54N4O5 — CID 88999388

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

(3S,4R,5R)-2-[[3-[2-[4-(dimethylamino)butylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 88999388) has the molecular formula C37H54N4O5 and a molecular weight of 634.86 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[2-[4-(dimethylamino)butylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(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-[2-[4-(dimethylamino)butylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 88999388
• Molecular Formula: C37H54N4O5
• Molecular Weight: 634.86 g/mol
• Exact Mass: 634.41
• IUPAC Name: (3S,4R,5R)-2-[[3-[2-[4-(dimethylamino)butylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-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(-c3ccccc3C(=O)NCCCCN(C)C)c2)[C@@H]1C(=O)N[C@H]1C[C@H]2CC([C@@H]1C)C2(C)C
• InChI: InChI=1S/C37H54N4O5/c1-23-30-19-27(37(30,3)4)20-31(23)39-36(45)34-33(24(2)43)32(22-42)46-41(34)21-25-12-11-13-26(18-25)28-14-7-8-15-29(28)35(44)38-16-9-10-17-40(5)6/h7-8,11-15,18,23-24,27,30-34,42-43H,9-10,16-17,19-22H2,1-6H3,(H,38,44)(H,39,45)/t23-,24-,27+,30?,31-,32-,33+,34-/m0/s1
• InChIKey: HORCXQYSWUKALW-FXWGPVJKSA-N
• XLogP: 4.09
• TPSA: 114.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.86
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[2-[4-(dimethylamino)butylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(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-[2-[4-(dimethylamino)butylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 88999388) is (3S,4R,5R)-2-[[3-[2-[4-(dimethylamino)butylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(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-[2-[4-(dimethylamino)butylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(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-[2-[4-(dimethylamino)butylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-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(-c3ccccc3C(=O)NCCCCN(C)C)c2)[C@@H]1C(=O)N[C@H]1C[C@H]2CC([C@@H]1C)C2(C)C.

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

The InChIKey is HORCXQYSWUKALW-FXWGPVJKSA-N. The full InChI is InChI=1S/C37H54N4O5/c1-23-30-19-27(37(30,3)4)20-31(23)39-36(45)34-33(24(2)43)32(22-42)46-41(34)21-25-12-11-13-26(18-25)28-14-7-8-15-29(28)35(44)38-16-9-10-17-40(5)6/h7-8,11-15,18,23-24,27,30-34,42-43H,9-10,16-17,19-22H2,1-6H3,(H,38,44)(H,39,45)/t23-,24-,27+,30?,31-,32-,33+,34-/m0/s1.

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

(3S,4R,5R)-2-[[3-[2-[4-(dimethylamino)butylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 634.86 g/mol, XLogP of 4.09, 13 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-[4-(dimethylamino)butylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 88999388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).