2-[1-[9-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

C36H48N4O4 — CID 87181574

About 2-[1-[9-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

2-[1-[9-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (PubChem CID 87181574) has the molecular formula C36H48N4O4 and a molecular weight of 600.80 g/mol. Its IUPAC name is 2-[1-[9-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

Molecular Properties

• Compound Name: 2-[1-[9-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
• PubChem CID: 87181574
• Molecular Formula: C36H48N4O4
• Molecular Weight: 600.80 g/mol
• Exact Mass: 600.37
• IUPAC Name: 2-[1-[9-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
• SMILES: NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCCCCCCCCNCC(O)c2ccc(O)c(NC=O)c2)C1
• InChI: InChI=1S/C36H48N4O4/c37-35(44)36(29-14-8-6-9-15-29,30-16-10-7-11-17-30)31-20-23-40(26-31)22-13-5-3-1-2-4-12-21-38-25-34(43)28-18-19-33(42)32(24-28)39-27-41/h6-11,14-19,24,27,31,34,38,42-43H,1-5,12-13,20-23,25-26H2,(H2,37,44)(H,39,41)
• InChIKey: FTPKXDWZDLMEJF-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 127.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.80
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[9-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

The IUPAC name of 2-[1-[9-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (CID 87181574) is 2-[1-[9-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

What is the SMILES notation for 2-[1-[9-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

The canonical SMILES for 2-[1-[9-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCCCCCCCCNCC(O)c2ccc(O)c(NC=O)c2)C1.

What is the InChIKey of 2-[1-[9-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

The InChIKey is FTPKXDWZDLMEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4O4/c37-35(44)36(29-14-8-6-9-15-29,30-16-10-7-11-17-30)31-20-23-40(26-31)22-13-5-3-1-2-4-12-21-38-25-34(43)28-18-19-33(42)32(24-28)39-27-41/h6-11,14-19,24,27,31,34,38,42-43H,1-5,12-13,20-23,25-26H2,(H2,37,44)(H,39,41).

What are the key properties of 2-[1-[9-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

2-[1-[9-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide has a molecular weight of 600.80 g/mol, XLogP of 5.11, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[9-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 87181574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).