benzyl N-[2-[2-[(3-amino-5-bromopyridine-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

C40H40BrFN8O7 — CID 177119086

IUPACbenzyl N-[2-[2-[(3-amino-5-bromopyridine-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
SMILESNc1cc(Br)cnc1C(=O)NCCOCCN(CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C40H40BrFN8O7/c41-28-22-33(43)36(45-23-28)38(53)44-12-18-56-19-17-50(40(55)57-25-26-6-2-1-3-7-26)24-35(51)48-13-15-49(16-14-48)39(54)31-20-27(10-11-32(31)42)21-34-29-8-4-5-9-30(29)37(52)47-46-34/h1-11,20,22-23H,12-19,21,24-25,43H2,(H,44,53)(H,47,52)
InChIKeyDFSXCIPQRRNADR-UHFFFAOYSA-N
MW843.71 g/mol
LogP3.76
Rot. Bonds14

About benzyl N-[2-[2-[(3-amino-5-bromopyridine-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-amino-5-bromopyridine-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 177119086) has the molecular formula C40H40BrFN8O7 and a molecular weight of 843.71 g/mol. Its IUPAC name is benzyl N-[2-[2-[(3-amino-5-bromopyridine-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-[(3-amino-5-bromopyridine-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 CID177119086
Molecular FormulaC40H40BrFN8O7
Molecular Weight843.71 g/mol
Exact Mass842.22
IUPAC Namebenzyl N-[2-[2-[(3-amino-5-bromopyridine-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
SMILESNc1cc(Br)cnc1C(=O)NCCOCCN(CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C40H40BrFN8O7/c41-28-22-33(43)36(45-23-28)38(53)44-12-18-56-19-17-50(40(55)57-25-26-6-2-1-3-7-26)24-35(51)48-13-15-49(16-14-48)39(54)31-20-27(10-11-32(31)42)21-34-29-8-4-5-9-30(29)37(52)47-46-34/h1-11,20,22-23H,12-19,21,24-25,43H2,(H,44,53)(H,47,52)
InChIKeyDFSXCIPQRRNADR-UHFFFAOYSA-N
XLogP3.76
TPSA193.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500843.71
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl N-[2-[2-[(3-amino-5-bromopyridine-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-[(3-amino-5-bromopyridine-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-amino-5-bromopyridine-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 177119086) is benzyl N-[2-[2-[(3-amino-5-bromopyridine-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-amino-5-bromopyridine-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-amino-5-bromopyridine-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 Nc1cc(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-[(3-amino-5-bromopyridine-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 DFSXCIPQRRNADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40BrFN8O7/c41-28-22-33(43)36(45-23-28)38(53)44-12-18-56-19-17-50(40(55)57-25-26-6-2-1-3-7-26)24-35(51)48-13-15-49(16-14-48)39(54)31-20-27(10-11-32(31)42)21-34-29-8-4-5-9-30(29)37(52)47-46-34/h1-11,20,22-23H,12-19,21,24-25,43H2,(H,44,53)(H,47,52).
What are the key properties of benzyl N-[2-[2-[(3-amino-5-bromopyridine-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-amino-5-bromopyridine-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 843.71 g/mol, XLogP of 3.76, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-[(3-amino-5-bromopyridine-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 177119086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).