1-acetyl-N-[1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]pyrrolidine-2-carboxamide

C31H48N6O7 — CID 166704217

About 1-acetyl-N-[1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]pyrrolidine-2-carboxamide

1-acetyl-N-[1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 166704217) has the molecular formula C31H48N6O7 and a molecular weight of 616.76 g/mol. Its IUPAC name is 1-acetyl-N-[1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-[1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 166704217
• Molecular Formula: C31H48N6O7
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.36
• IUPAC Name: 1-acetyl-N-[1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N1CCCC1C(=O)NC(Cc1cncn1COCc1ccccc1)C(=O)NCCCOCCOCCOCCCN
• InChI: InChI=1S/C31H48N6O7/c1-25(38)37-13-5-10-29(37)31(40)35-28(20-27-21-33-23-36(27)24-44-22-26-8-3-2-4-9-26)30(39)34-12-7-15-42-17-19-43-18-16-41-14-6-11-32/h2-4,8-9,21,23,28-29H,5-7,10-20,22,24,32H2,1H3,(H,34,39)(H,35,40)
• InChIKey: HRQVHSUCBUICJF-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 159.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-acetyl-N-[1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]pyrrolidine-2-carboxamide (CID 166704217) is 1-acetyl-N-[1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-acetyl-N-[1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-acetyl-N-[1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]pyrrolidine-2-carboxamide is CC(=O)N1CCCC1C(=O)NC(Cc1cncn1COCc1ccccc1)C(=O)NCCCOCCOCCOCCCN.

What is the InChIKey of 1-acetyl-N-[1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is HRQVHSUCBUICJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N6O7/c1-25(38)37-13-5-10-29(37)31(40)35-28(20-27-21-33-23-36(27)24-44-22-26-8-3-2-4-9-26)30(39)34-12-7-15-42-17-19-43-18-16-41-14-6-11-32/h2-4,8-9,21,23,28-29H,5-7,10-20,22,24,32H2,1H3,(H,34,39)(H,35,40).

What are the key properties of 1-acetyl-N-[1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]pyrrolidine-2-carboxamide?

1-acetyl-N-[1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 616.76 g/mol, XLogP of 1.00, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-[1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166704217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).