benzyl N-[2-[2-[(2-aminobenzoyl)amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate

C41H42FN7O7 — CID 177118710

About benzyl N-[2-[2-[(2-aminobenzoyl)amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate

benzyl N-[2-[2-[(2-aminobenzoyl)amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 177118710) has the molecular formula C41H42FN7O7 and a molecular weight of 763.83 g/mol. Its IUPAC name is benzyl N-[2-[2-[(2-aminobenzoyl)amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[2-[(2-aminobenzoyl)amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 177118710
• Molecular Formula: C41H42FN7O7
• Molecular Weight: 763.83 g/mol
• Exact Mass: 763.31
• IUPAC Name: benzyl N-[2-[2-[(2-aminobenzoyl)amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate
• SMILES: Nc1ccccc1C(=O)NCCOCCN(CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C41H42FN7O7/c42-34-15-14-29(25-36-30-10-4-5-11-31(30)39(52)46-45-36)24-33(34)40(53)48-19-17-47(18-20-48)37(50)26-49(41(54)56-27-28-8-2-1-3-9-28)21-23-55-22-16-44-38(51)32-12-6-7-13-35(32)43/h1-15,24H,16-23,25-27,43H2,(H,44,51)(H,46,52)
• InChIKey: GJORWMJNGWHUPY-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 180.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	763.83
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-[(2-aminobenzoyl)amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of benzyl N-[2-[2-[(2-aminobenzoyl)amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 177118710) is benzyl N-[2-[2-[(2-aminobenzoyl)amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[2-[(2-aminobenzoyl)amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for benzyl N-[2-[2-[(2-aminobenzoyl)amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate is Nc1ccccc1C(=O)NCCOCCN(CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[2-[2-[(2-aminobenzoyl)amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is GJORWMJNGWHUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42FN7O7/c42-34-15-14-29(25-36-30-10-4-5-11-31(30)39(52)46-45-36)24-33(34)40(53)48-19-17-47(18-20-48)37(50)26-49(41(54)56-27-28-8-2-1-3-9-28)21-23-55-22-16-44-38(51)32-12-6-7-13-35(32)43/h1-15,24H,16-23,25-27,43H2,(H,44,51)(H,46,52).

What are the key properties of benzyl N-[2-[2-[(2-aminobenzoyl)amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?

benzyl N-[2-[2-[(2-aminobenzoyl)amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 763.83 g/mol, XLogP of 3.61, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[2-[(2-aminobenzoyl)amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 177118710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).