benzyl N-[2-[2-[[5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]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

C45H48BrFN8O9 — CID 177119144

IUPACbenzyl N-[2-[2-[[5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]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(C)(C)OC(=O)Nc1cc(Br)cnc1C(=O)NCCOCCN(CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C45H48BrFN8O9/c1-45(2,3)64-43(60)50-37-25-31(46)26-49-39(37)41(58)48-15-21-62-22-20-55(44(61)63-28-29-9-5-4-6-10-29)27-38(56)53-16-18-54(19-17-53)42(59)34-23-30(13-14-35(34)47)24-36-32-11-7-8-12-33(32)40(57)52-51-36/h4-14,23,25-26H,15-22,24,27-28H2,1-3H3,(H,48,58)(H,50,60)(H,52,57)
InChIKeyPGAGZVKFEAISDR-UHFFFAOYSA-N
MW943.83 g/mol
LogP5.53
Rot. Bonds15

About benzyl N-[2-[2-[[5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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 177119144) has the molecular formula C45H48BrFN8O9 and a molecular weight of 943.83 g/mol. Its IUPAC name is benzyl N-[2-[2-[[5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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 CID177119144
Molecular FormulaC45H48BrFN8O9
Molecular Weight943.83 g/mol
Exact Mass942.27
IUPAC Namebenzyl N-[2-[2-[[5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]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(C)(C)OC(=O)Nc1cc(Br)cnc1C(=O)NCCOCCN(CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C45H48BrFN8O9/c1-45(2,3)64-43(60)50-37-25-31(46)26-49-39(37)41(58)48-15-21-62-22-20-55(44(61)63-28-29-9-5-4-6-10-29)27-38(56)53-16-18-54(19-17-53)42(59)34-23-30(13-14-35(34)47)24-36-32-11-7-8-12-33(32)40(57)52-51-36/h4-14,23,25-26H,15-22,24,27-28H2,1-3H3,(H,48,58)(H,50,60)(H,52,57)
InChIKeyPGAGZVKFEAISDR-UHFFFAOYSA-N
XLogP5.53
TPSA205.46 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.83
LogP ≤ 55.53
H-Bond Donors ≤ 53
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-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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 177119144) is benzyl N-[2-[2-[[5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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(C)(C)OC(=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-[[5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]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 PGAGZVKFEAISDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48BrFN8O9/c1-45(2,3)64-43(60)50-37-25-31(46)26-49-39(37)41(58)48-15-21-62-22-20-55(44(61)63-28-29-9-5-4-6-10-29)27-38(56)53-16-18-54(19-17-53)42(59)34-23-30(13-14-35(34)47)24-36-32-11-7-8-12-33(32)40(57)52-51-36/h4-14,23,25-26H,15-22,24,27-28H2,1-3H3,(H,48,58)(H,50,60)(H,52,57).
What are the key properties of benzyl N-[2-[2-[[5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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 943.83 g/mol, XLogP of 5.53, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-[[5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]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 177119144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).