benzyl N-[2-[2-[(3-acetamido-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

C42H42BrFN8O8 — CID 177118809

IUPACbenzyl N-[2-[2-[(3-acetamido-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
SMILESCC(=O)Nc1cc(Br)cnc1C(=O)NCCOCCN(CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C42H42BrFN8O8/c1-27(53)47-36-23-30(43)24-46-38(36)40(56)45-13-19-59-20-18-52(42(58)60-26-28-7-3-2-4-8-28)25-37(54)50-14-16-51(17-15-50)41(57)33-21-29(11-12-34(33)44)22-35-31-9-5-6-10-32(31)39(55)49-48-35/h2-12,21,23-24H,13-20,22,25-26H2,1H3,(H,45,56)(H,47,53)(H,49,55)
InChIKeyIMYQGYNIXKWRQB-UHFFFAOYSA-N
MW885.75 g/mol
LogP4.14
Rot. Bonds15

About benzyl N-[2-[2-[(3-acetamido-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-acetamido-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 177118809) has the molecular formula C42H42BrFN8O8 and a molecular weight of 885.75 g/mol. Its IUPAC name is benzyl N-[2-[2-[(3-acetamido-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-acetamido-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 CID177118809
Molecular FormulaC42H42BrFN8O8
Molecular Weight885.75 g/mol
Exact Mass884.23
IUPAC Namebenzyl N-[2-[2-[(3-acetamido-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
SMILESCC(=O)Nc1cc(Br)cnc1C(=O)NCCOCCN(CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C42H42BrFN8O8/c1-27(53)47-36-23-30(43)24-46-38(36)40(56)45-13-19-59-20-18-52(42(58)60-26-28-7-3-2-4-8-28)25-37(54)50-14-16-51(17-15-50)41(57)33-21-29(11-12-34(33)44)22-35-31-9-5-6-10-32(31)39(55)49-48-35/h2-12,21,23-24H,13-20,22,25-26H2,1H3,(H,45,56)(H,47,53)(H,49,55)
InChIKeyIMYQGYNIXKWRQB-UHFFFAOYSA-N
XLogP4.14
TPSA196.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500885.75
LogP ≤ 54.14
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-acetamido-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-acetamido-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-acetamido-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 177118809) is benzyl N-[2-[2-[(3-acetamido-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-acetamido-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-acetamido-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 CC(=O)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-acetamido-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 IMYQGYNIXKWRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42BrFN8O8/c1-27(53)47-36-23-30(43)24-46-38(36)40(56)45-13-19-59-20-18-52(42(58)60-26-28-7-3-2-4-8-28)25-37(54)50-14-16-51(17-15-50)41(57)33-21-29(11-12-34(33)44)22-35-31-9-5-6-10-32(31)39(55)49-48-35/h2-12,21,23-24H,13-20,22,25-26H2,1H3,(H,45,56)(H,47,53)(H,49,55).
What are the key properties of benzyl N-[2-[2-[(3-acetamido-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-acetamido-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 885.75 g/mol, XLogP of 4.14, 15 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-acetamido-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 177118809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).