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

C30H43N3O5 — CID 70323288

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

4-ethyl-3-(3-hydroxypropoxy)-N-[[(3S,4S)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 70323288) has the molecular formula C30H43N3O5 and a molecular weight of 525.69 g/mol. Its IUPAC name is 4-ethyl-3-(3-hydroxypropoxy)-N-[[(3S,4S)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-ethyl-3-(3-hydroxypropoxy)-N-[[(3S,4S)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
• PubChem CID: 70323288
• Molecular Formula: C30H43N3O5
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.32
• IUPAC Name: 4-ethyl-3-(3-hydroxypropoxy)-N-[[(3S,4S)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
• SMILES: CCc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CNC(=O)[C@H](OC)c2ccccc2)C(C)C)cc1OCCCO
• InChI: InChI=1S/C30H43N3O5/c1-5-22-12-13-24(16-27(22)38-15-9-14-34)30(36)33(21(2)3)20-26-18-31-17-25(26)19-32-29(35)28(37-4)23-10-7-6-8-11-23/h6-8,10-13,16,21,25-26,28,31,34H,5,9,14-15,17-20H2,1-4H3,(H,32,35)/t25-,26-,28+/m0/s1
• InChIKey: BRELRPMIMKNZJA-UNCTUWKVSA-N
• XLogP: 3.20
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
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-ethyl-3-(3-hydroxypropoxy)-N-[[(3S,4S)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?

The IUPAC name of 4-ethyl-3-(3-hydroxypropoxy)-N-[[(3S,4S)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 70323288) is 4-ethyl-3-(3-hydroxypropoxy)-N-[[(3S,4S)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

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

The canonical SMILES for 4-ethyl-3-(3-hydroxypropoxy)-N-[[(3S,4S)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is CCc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CNC(=O)[C@H](OC)c2ccccc2)C(C)C)cc1OCCCO.

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

The InChIKey is BRELRPMIMKNZJA-UNCTUWKVSA-N. The full InChI is InChI=1S/C30H43N3O5/c1-5-22-12-13-24(16-27(22)38-15-9-14-34)30(36)33(21(2)3)20-26-18-31-17-25(26)19-32-29(35)28(37-4)23-10-7-6-8-11-23/h6-8,10-13,16,21,25-26,28,31,34H,5,9,14-15,17-20H2,1-4H3,(H,32,35)/t25-,26-,28+/m0/s1.

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

4-ethyl-3-(3-hydroxypropoxy)-N-[[(3S,4S)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 525.69 g/mol, XLogP of 3.20, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-3-(3-hydroxypropoxy)-N-[[(3S,4S)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 70323288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).