3-[2-[3-[3-(tert-butylamino)propoxy]-4-(2,2-dimethylpropoxy)phenyl]-2-methylpropoxy]-1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]propan-1-one

C33H59N3O4 — CID 155321945

About 3-[2-[3-[3-(tert-butylamino)propoxy]-4-(2,2-dimethylpropoxy)phenyl]-2-methylpropoxy]-1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]propan-1-one

3-[2-[3-[3-(tert-butylamino)propoxy]-4-(2,2-dimethylpropoxy)phenyl]-2-methylpropoxy]-1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]propan-1-one (PubChem CID 155321945) has the molecular formula C33H59N3O4 and a molecular weight of 561.85 g/mol. Its IUPAC name is 3-[2-[3-[3-(tert-butylamino)propoxy]-4-(2,2-dimethylpropoxy)phenyl]-2-methylpropoxy]-1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[2-[3-[3-(tert-butylamino)propoxy]-4-(2,2-dimethylpropoxy)phenyl]-2-methylpropoxy]-1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]propan-1-one
• PubChem CID: 155321945
• Molecular Formula: C33H59N3O4
• Molecular Weight: 561.85 g/mol
• Exact Mass: 561.45
• IUPAC Name: 3-[2-[3-[3-(tert-butylamino)propoxy]-4-(2,2-dimethylpropoxy)phenyl]-2-methylpropoxy]-1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]propan-1-one
• SMILES: CC(C)(C)COc1ccc(C(C)(C)COCCC(=O)N2CC[C@@H](NC(C)(C)C)C2)cc1OCCCNC(C)(C)C
• InChI: InChI=1S/C33H59N3O4/c1-30(2,3)23-40-27-14-13-25(21-28(27)39-19-12-17-34-31(4,5)6)33(10,11)24-38-20-16-29(37)36-18-15-26(22-36)35-32(7,8)9/h13-14,21,26,34-35H,12,15-20,22-24H2,1-11H3/t26-/m1/s1
• InChIKey: DFHKYTSLAVGBRJ-AREMUKBSSA-N
• XLogP: 5.94
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.85
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[3-(tert-butylamino)propoxy]-4-(2,2-dimethylpropoxy)phenyl]-2-methylpropoxy]-1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 3-[2-[3-[3-(tert-butylamino)propoxy]-4-(2,2-dimethylpropoxy)phenyl]-2-methylpropoxy]-1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]propan-1-one (CID 155321945) is 3-[2-[3-[3-(tert-butylamino)propoxy]-4-(2,2-dimethylpropoxy)phenyl]-2-methylpropoxy]-1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[2-[3-[3-(tert-butylamino)propoxy]-4-(2,2-dimethylpropoxy)phenyl]-2-methylpropoxy]-1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 3-[2-[3-[3-(tert-butylamino)propoxy]-4-(2,2-dimethylpropoxy)phenyl]-2-methylpropoxy]-1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]propan-1-one is CC(C)(C)COc1ccc(C(C)(C)COCCC(=O)N2CC[C@@H](NC(C)(C)C)C2)cc1OCCCNC(C)(C)C.

What is the InChIKey of 3-[2-[3-[3-(tert-butylamino)propoxy]-4-(2,2-dimethylpropoxy)phenyl]-2-methylpropoxy]-1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]propan-1-one?

The InChIKey is DFHKYTSLAVGBRJ-AREMUKBSSA-N. The full InChI is InChI=1S/C33H59N3O4/c1-30(2,3)23-40-27-14-13-25(21-28(27)39-19-12-17-34-31(4,5)6)33(10,11)24-38-20-16-29(37)36-18-15-26(22-36)35-32(7,8)9/h13-14,21,26,34-35H,12,15-20,22-24H2,1-11H3/t26-/m1/s1.

What are the key properties of 3-[2-[3-[3-(tert-butylamino)propoxy]-4-(2,2-dimethylpropoxy)phenyl]-2-methylpropoxy]-1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]propan-1-one?

3-[2-[3-[3-(tert-butylamino)propoxy]-4-(2,2-dimethylpropoxy)phenyl]-2-methylpropoxy]-1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]propan-1-one has a molecular weight of 561.85 g/mol, XLogP of 5.94, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[3-(tert-butylamino)propoxy]-4-(2,2-dimethylpropoxy)phenyl]-2-methylpropoxy]-1-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 155321945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).