benzyl N-[2-[2-[[3-acetamido-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate

C47H50FN9O9 — CID 177118802

About benzyl N-[2-[2-[[3-acetamido-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonyl]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-[[3-acetamido-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonyl]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 177118802) has the molecular formula C47H50FN9O9 and a molecular weight of 903.97 g/mol. Its IUPAC name is benzyl N-[2-[2-[[3-acetamido-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonyl]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-[[3-acetamido-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonyl]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: 177118802
• Molecular Formula: C47H50FN9O9
• Molecular Weight: 903.97 g/mol
• Exact Mass: 903.37
• IUPAC Name: benzyl N-[2-[2-[[3-acetamido-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate
• SMILES: CC(=O)Nc1cc(N2CC3(COC3)C2)cnc1C(=O)NCCOCCN(CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C47H50FN9O9/c1-31(58)51-40-23-34(57-27-47(28-57)29-65-30-47)24-50-42(40)44(61)49-13-19-64-20-18-56(46(63)66-26-32-7-3-2-4-8-32)25-41(59)54-14-16-55(17-15-54)45(62)37-21-33(11-12-38(37)48)22-39-35-9-5-6-10-36(35)43(60)53-52-39/h2-12,21,23-24H,13-20,22,25-30H2,1H3,(H,49,61)(H,51,58)(H,53,60)
• InChIKey: UIHFUEDMJKUAJE-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 208.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.97
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-[[3-acetamido-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonyl]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-[[3-acetamido-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 177118802) is benzyl N-[2-[2-[[3-acetamido-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonyl]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-[[3-acetamido-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonyl]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-[[3-acetamido-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate is CC(=O)Nc1cc(N2CC3(COC3)C2)cnc1C(=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-[[3-acetamido-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonyl]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 UIHFUEDMJKUAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50FN9O9/c1-31(58)51-40-23-34(57-27-47(28-57)29-65-30-47)24-50-42(40)44(61)49-13-19-64-20-18-56(46(63)66-26-32-7-3-2-4-8-32)25-41(59)54-14-16-55(17-15-54)45(62)37-21-33(11-12-38(37)48)22-39-35-9-5-6-10-36(35)43(60)53-52-39/h2-12,21,23-24H,13-20,22,25-30H2,1H3,(H,49,61)(H,51,58)(H,53,60).

What are the key properties of benzyl N-[2-[2-[[3-acetamido-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonyl]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-[[3-acetamido-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonyl]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 903.97 g/mol, XLogP of 3.21, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[2-[[3-acetamido-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonyl]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 177118802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).