N-benzyl-2-[13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide

C44H50N2O6 — CID 4581274

About N-benzyl-2-[13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 4581274) has the molecular formula C44H50N2O6 and a molecular weight of 702.89 g/mol. Its IUPAC name is N-benzyl-2-[13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 4581274
• Molecular Formula: C44H50N2O6
• Molecular Weight: 702.89 g/mol
• Exact Mass: 702.37
• IUPAC Name: N-benzyl-2-[13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
• SMILES: O=C1NC(Cc2ccc(OCc3ccccc3)cc2)COC(=O)C(Cc2ccccc2)CCCC=CCC1CC(=O)N(CCO)Cc1ccccc1
• InChI: InChI=1S/C44H50N2O6/c47-27-26-46(31-36-16-8-4-9-17-36)42(48)30-38-20-12-1-2-13-21-39(28-34-14-6-3-7-15-34)44(50)52-33-40(45-43(38)49)29-35-22-24-41(25-23-35)51-32-37-18-10-5-11-19-37/h1,3-12,14-19,22-25,38-40,47H,2,13,20-21,26-33H2,(H,45,49)
• InChIKey: VFNIDAFTIPENBZ-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.89
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of N-benzyl-2-[13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide (CID 4581274) is N-benzyl-2-[13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide.

What is the SMILES notation for N-benzyl-2-[13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide?

The canonical SMILES for N-benzyl-2-[13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide is O=C1NC(Cc2ccc(OCc3ccccc3)cc2)COC(=O)C(Cc2ccccc2)CCCC=CCC1CC(=O)N(CCO)Cc1ccccc1.

What is the InChIKey of N-benzyl-2-[13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide?

The InChIKey is VFNIDAFTIPENBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N2O6/c47-27-26-46(31-36-16-8-4-9-17-36)42(48)30-38-20-12-1-2-13-21-39(28-34-14-6-3-7-15-34)44(50)52-33-40(45-43(38)49)29-35-22-24-41(25-23-35)51-32-37-18-10-5-11-19-37/h1,3-12,14-19,22-25,38-40,47H,2,13,20-21,26-33H2,(H,45,49).

What are the key properties of N-benzyl-2-[13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide?

N-benzyl-2-[13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 702.89 g/mol, XLogP of 6.85, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 4581274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).