N-[2-[(2-amino-2-oxoethyl)-[2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]-2-(2,2-diphenylethylamino)-N-pentylacetamide

C33H42N4O4 — CID 10076457

About N-[2-[(2-amino-2-oxoethyl)-[2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]-2-(2,2-diphenylethylamino)-N-pentylacetamide

N-[2-[(2-amino-2-oxoethyl)-[2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]-2-(2,2-diphenylethylamino)-N-pentylacetamide (PubChem CID 10076457) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is N-[2-[(2-amino-2-oxoethyl)-[2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]-2-(2,2-diphenylethylamino)-N-pentylacetamide.

Molecular Properties

• Compound Name: N-[2-[(2-amino-2-oxoethyl)-[2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]-2-(2,2-diphenylethylamino)-N-pentylacetamide
• PubChem CID: 10076457
• Molecular Formula: C33H42N4O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.32
• IUPAC Name: N-[2-[(2-amino-2-oxoethyl)-[2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]-2-(2,2-diphenylethylamino)-N-pentylacetamide
• SMILES: CCCCCN(CC(=O)N(CCc1ccc(O)cc1)CC(N)=O)C(=O)CNCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H42N4O4/c1-2-3-10-20-36(25-33(41)37(24-31(34)39)21-19-26-15-17-29(38)18-16-26)32(40)23-35-22-30(27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-18,30,35,38H,2-3,10,19-25H2,1H3,(H2,34,39)
• InChIKey: PNHGSFHOUGAQKP-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 115.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-amino-2-oxoethyl)-[2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]-2-(2,2-diphenylethylamino)-N-pentylacetamide?

The IUPAC name of N-[2-[(2-amino-2-oxoethyl)-[2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]-2-(2,2-diphenylethylamino)-N-pentylacetamide (CID 10076457) is N-[2-[(2-amino-2-oxoethyl)-[2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]-2-(2,2-diphenylethylamino)-N-pentylacetamide.

What is the SMILES notation for N-[2-[(2-amino-2-oxoethyl)-[2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]-2-(2,2-diphenylethylamino)-N-pentylacetamide?

The canonical SMILES for N-[2-[(2-amino-2-oxoethyl)-[2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]-2-(2,2-diphenylethylamino)-N-pentylacetamide is CCCCCN(CC(=O)N(CCc1ccc(O)cc1)CC(N)=O)C(=O)CNCC(c1ccccc1)c1ccccc1.

What is the InChIKey of N-[2-[(2-amino-2-oxoethyl)-[2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]-2-(2,2-diphenylethylamino)-N-pentylacetamide?

The InChIKey is PNHGSFHOUGAQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-2-3-10-20-36(25-33(41)37(24-31(34)39)21-19-26-15-17-29(38)18-16-26)32(40)23-35-22-30(27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-18,30,35,38H,2-3,10,19-25H2,1H3,(H2,34,39).

What are the key properties of N-[2-[(2-amino-2-oxoethyl)-[2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]-2-(2,2-diphenylethylamino)-N-pentylacetamide?

N-[2-[(2-amino-2-oxoethyl)-[2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]-2-(2,2-diphenylethylamino)-N-pentylacetamide has a molecular weight of 558.72 g/mol, XLogP of 3.69, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2-amino-2-oxoethyl)-[2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]-2-(2,2-diphenylethylamino)-N-pentylacetamide is sourced from PubChem (CID 10076457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).