2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(4S,5R)-5-(hydroxymethyl)-4-propan-2-yl-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenol

C30H47N3O3 — CID 66613163

About 2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(4S,5R)-5-(hydroxymethyl)-4-propan-2-yl-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenol

2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(4S,5R)-5-(hydroxymethyl)-4-propan-2-yl-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenol (PubChem CID 66613163) has the molecular formula C30H47N3O3 and a molecular weight of 497.72 g/mol. Its IUPAC name is 2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(4S,5R)-5-(hydroxymethyl)-4-propan-2-yl-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenol.

Molecular Properties

• Compound Name: 2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(4S,5R)-5-(hydroxymethyl)-4-propan-2-yl-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenol
• PubChem CID: 66613163
• Molecular Formula: C30H47N3O3
• Molecular Weight: 497.72 g/mol
• Exact Mass: 497.36
• IUPAC Name: 2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(4S,5R)-5-(hydroxymethyl)-4-propan-2-yl-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenol
• SMILES: CC(C)C[C@@H](CN(C)C)N(Cc1cccc(CN2C[C@H](C(C)C)[C@H](CO)O2)c1)Cc1ccccc1O
• InChI: InChI=1S/C30H47N3O3/c1-22(2)14-27(19-31(5)6)32(18-26-12-7-8-13-29(26)35)16-24-10-9-11-25(15-24)17-33-20-28(23(3)4)30(21-34)36-33/h7-13,15,22-23,27-28,30,34-35H,14,16-21H2,1-6H3/t27-,28+,30-/m0/s1
• InChIKey: PKHPMJBIIQZFSJ-LXQNXJGFSA-N
• XLogP: 4.75
• TPSA: 59.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.72
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(4S,5R)-5-(hydroxymethyl)-4-propan-2-yl-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenol?

The IUPAC name of 2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(4S,5R)-5-(hydroxymethyl)-4-propan-2-yl-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenol (CID 66613163) is 2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(4S,5R)-5-(hydroxymethyl)-4-propan-2-yl-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenol.

What is the SMILES notation for 2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(4S,5R)-5-(hydroxymethyl)-4-propan-2-yl-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenol?

The canonical SMILES for 2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(4S,5R)-5-(hydroxymethyl)-4-propan-2-yl-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenol is CC(C)C[C@@H](CN(C)C)N(Cc1cccc(CN2C[C@H](C(C)C)[C@H](CO)O2)c1)Cc1ccccc1O.

What is the InChIKey of 2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(4S,5R)-5-(hydroxymethyl)-4-propan-2-yl-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenol?

The InChIKey is PKHPMJBIIQZFSJ-LXQNXJGFSA-N. The full InChI is InChI=1S/C30H47N3O3/c1-22(2)14-27(19-31(5)6)32(18-26-12-7-8-13-29(26)35)16-24-10-9-11-25(15-24)17-33-20-28(23(3)4)30(21-34)36-33/h7-13,15,22-23,27-28,30,34-35H,14,16-21H2,1-6H3/t27-,28+,30-/m0/s1.

What are the key properties of 2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(4S,5R)-5-(hydroxymethyl)-4-propan-2-yl-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenol?

2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(4S,5R)-5-(hydroxymethyl)-4-propan-2-yl-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenol has a molecular weight of 497.72 g/mol, XLogP of 4.75, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(4S,5R)-5-(hydroxymethyl)-4-propan-2-yl-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenol is sourced from PubChem (CID 66613163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).