N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-N-(3,3-diphenylpropyl)-2-(3,3-diphenylpropylamino)acetamide

C44H46Cl2N4O3 — CID 11251233

About N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-N-(3,3-diphenylpropyl)-2-(3,3-diphenylpropylamino)acetamide

N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-N-(3,3-diphenylpropyl)-2-(3,3-diphenylpropylamino)acetamide (PubChem CID 11251233) has the molecular formula C44H46Cl2N4O3 and a molecular weight of 749.78 g/mol. Its IUPAC name is N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-N-(3,3-diphenylpropyl)-2-(3,3-diphenylpropylamino)acetamide.

Molecular Properties

• Compound Name: N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-N-(3,3-diphenylpropyl)-2-(3,3-diphenylpropylamino)acetamide
• PubChem CID: 11251233
• Molecular Formula: C44H46Cl2N4O3
• Molecular Weight: 749.78 g/mol
• Exact Mass: 748.29
• IUPAC Name: N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-N-(3,3-diphenylpropyl)-2-(3,3-diphenylpropylamino)acetamide
• SMILES: NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CN(CCC(c1ccccc1)c1ccccc1)C(=O)CNCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C44H46Cl2N4O3/c45-38-22-21-37(41(46)29-38)24-27-49(31-42(47)51)44(53)32-50(28-25-40(35-17-9-3-10-18-35)36-19-11-4-12-20-36)43(52)30-48-26-23-39(33-13-5-1-6-14-33)34-15-7-2-8-16-34/h1-22,29,39-40,48H,23-28,30-32H2,(H2,47,51)
• InChIKey: XHVIVYJUWKYWLT-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.78
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-N-(3,3-diphenylpropyl)-2-(3,3-diphenylpropylamino)acetamide?

The IUPAC name of N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-N-(3,3-diphenylpropyl)-2-(3,3-diphenylpropylamino)acetamide (CID 11251233) is N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-N-(3,3-diphenylpropyl)-2-(3,3-diphenylpropylamino)acetamide.

What is the SMILES notation for N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-N-(3,3-diphenylpropyl)-2-(3,3-diphenylpropylamino)acetamide?

The canonical SMILES for N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-N-(3,3-diphenylpropyl)-2-(3,3-diphenylpropylamino)acetamide is NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CN(CCC(c1ccccc1)c1ccccc1)C(=O)CNCCC(c1ccccc1)c1ccccc1.

What is the InChIKey of N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-N-(3,3-diphenylpropyl)-2-(3,3-diphenylpropylamino)acetamide?

The InChIKey is XHVIVYJUWKYWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46Cl2N4O3/c45-38-22-21-37(41(46)29-38)24-27-49(31-42(47)51)44(53)32-50(28-25-40(35-17-9-3-10-18-35)36-19-11-4-12-20-36)43(52)30-48-26-23-39(33-13-5-1-6-14-33)34-15-7-2-8-16-34/h1-22,29,39-40,48H,23-28,30-32H2,(H2,47,51).

What are the key properties of N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-N-(3,3-diphenylpropyl)-2-(3,3-diphenylpropylamino)acetamide?

N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-N-(3,3-diphenylpropyl)-2-(3,3-diphenylpropylamino)acetamide has a molecular weight of 749.78 g/mol, XLogP of 7.71, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-N-(3,3-diphenylpropyl)-2-(3,3-diphenylpropylamino)acetamide is sourced from PubChem (CID 11251233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).