4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

C33H49N3O5 — CID 91137315

About 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 91137315) has the molecular formula C33H49N3O5 and a molecular weight of 567.77 g/mol. Its IUPAC name is 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
• PubChem CID: 91137315
• Molecular Formula: C33H49N3O5
• Molecular Weight: 567.77 g/mol
• Exact Mass: 567.37
• IUPAC Name: 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
• SMILES: COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@@H]2CN(CC(C)C)C(=O)Cc2ccccc2)C(C)C)ccc1OC
• InChI: InChI=1S/C33H49N3O5/c1-24(2)21-35(32(37)17-26-11-8-7-9-12-26)22-28-19-34-20-29(28)23-36(25(3)4)33(38)27-13-14-30(40-6)31(18-27)41-16-10-15-39-5/h7-9,11-14,18,24-25,28-29,34H,10,15-17,19-23H2,1-6H3/t28-,29+/m1/s1
• InChIKey: QHODOEQEHPATOX-WDYNHAJCSA-N
• XLogP: 4.52
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.77
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
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 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?

The IUPAC name of 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 91137315) is 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?

The canonical SMILES for 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@@H]2CN(CC(C)C)C(=O)Cc2ccccc2)C(C)C)ccc1OC.

What is the InChIKey of 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?

The InChIKey is QHODOEQEHPATOX-WDYNHAJCSA-N. The full InChI is InChI=1S/C33H49N3O5/c1-24(2)21-35(32(37)17-26-11-8-7-9-12-26)22-28-19-34-20-29(28)23-36(25(3)4)33(38)27-13-14-30(40-6)31(18-27)41-16-10-15-39-5/h7-9,11-14,18,24-25,28-29,34H,10,15-17,19-23H2,1-6H3/t28-,29+/m1/s1.

What are the key properties of 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?

4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 567.77 g/mol, XLogP of 4.52, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 91137315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).