benzyl N-[2-[2-[[5-bromo-3-(diacetylamino)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

C44H44BrFN8O9 — CID 177119179

IUPACbenzyl N-[2-[2-[[5-bromo-3-(diacetylamino)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
SMILESCC(=O)N(C(C)=O)c1cc(Br)cnc1C(=O)NCCOCCN(CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C44H44BrFN8O9/c1-28(55)54(29(2)56)38-24-32(45)25-48-40(38)42(59)47-14-20-62-21-19-53(44(61)63-27-30-8-4-3-5-9-30)26-39(57)51-15-17-52(18-16-51)43(60)35-22-31(12-13-36(35)46)23-37-33-10-6-7-11-34(33)41(58)50-49-37/h3-13,22,24-25H,14-21,23,26-27H2,1-2H3,(H,47,59)(H,50,58)
InChIKeyFGEXCUANZRARMT-UHFFFAOYSA-N
MW927.78 g/mol
LogP4.08
Rot. Bonds15

About benzyl N-[2-[2-[[5-bromo-3-(diacetylamino)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-[[5-bromo-3-(diacetylamino)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 177119179) has the molecular formula C44H44BrFN8O9 and a molecular weight of 927.78 g/mol. Its IUPAC name is benzyl N-[2-[2-[[5-bromo-3-(diacetylamino)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 Namebenzyl N-[2-[2-[[5-bromo-3-(diacetylamino)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 CID177119179
Molecular FormulaC44H44BrFN8O9
Molecular Weight927.78 g/mol
Exact Mass926.24
IUPAC Namebenzyl N-[2-[2-[[5-bromo-3-(diacetylamino)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
SMILESCC(=O)N(C(C)=O)c1cc(Br)cnc1C(=O)NCCOCCN(CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C44H44BrFN8O9/c1-28(55)54(29(2)56)38-24-32(45)25-48-40(38)42(59)47-14-20-62-21-19-53(44(61)63-27-30-8-4-3-5-9-30)26-39(57)51-15-17-52(18-16-51)43(60)35-22-31(12-13-36(35)46)23-37-33-10-6-7-11-34(33)41(58)50-49-37/h3-13,22,24-25H,14-21,23,26-27H2,1-2H3,(H,47,59)(H,50,58)
InChIKeyFGEXCUANZRARMT-UHFFFAOYSA-N
XLogP4.08
TPSA204.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.78
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl N-[2-[2-[[5-bromo-3-(diacetylamino)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-[[5-bromo-3-(diacetylamino)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-[[5-bromo-3-(diacetylamino)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 177119179) is benzyl N-[2-[2-[[5-bromo-3-(diacetylamino)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-[[5-bromo-3-(diacetylamino)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-[[5-bromo-3-(diacetylamino)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)N(C(C)=O)c1cc(Br)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-[[5-bromo-3-(diacetylamino)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 FGEXCUANZRARMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44BrFN8O9/c1-28(55)54(29(2)56)38-24-32(45)25-48-40(38)42(59)47-14-20-62-21-19-53(44(61)63-27-30-8-4-3-5-9-30)26-39(57)51-15-17-52(18-16-51)43(60)35-22-31(12-13-36(35)46)23-37-33-10-6-7-11-34(33)41(58)50-49-37/h3-13,22,24-25H,14-21,23,26-27H2,1-2H3,(H,47,59)(H,50,58).
What are the key properties of benzyl N-[2-[2-[[5-bromo-3-(diacetylamino)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-[[5-bromo-3-(diacetylamino)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 927.78 g/mol, XLogP of 4.08, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-[[5-bromo-3-(diacetylamino)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 177119179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).