benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate

C51H52F2N8O9 — CID 177118565

IUPACbenzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2cccc(F)c2)cnc1C(=O)NCCOCCN(CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C51H52F2N8O9/c1-51(2,3)70-49(66)56-43-29-36(35-12-9-13-37(52)28-35)30-55-45(43)47(64)54-18-24-68-25-23-61(50(67)69-32-33-10-5-4-6-11-33)31-44(62)59-19-21-60(22-20-59)48(65)40-26-34(16-17-41(40)53)27-42-38-14-7-8-15-39(38)46(63)58-57-42/h4-17,26,28-30H,18-25,27,31-32H2,1-3H3,(H,54,64)(H,56,66)(H,58,63)
InChIKeyLHRZJHGYGIKHJU-UHFFFAOYSA-N
MW959.02 g/mol
LogP6.57
Rot. Bonds16

About benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate

benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate (PubChem CID 177118565) has the molecular formula C51H52F2N8O9 and a molecular weight of 959.02 g/mol. Its IUPAC name is benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate
PubChem CID177118565
Molecular FormulaC51H52F2N8O9
Molecular Weight959.02 g/mol
Exact Mass958.38
IUPAC Namebenzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2cccc(F)c2)cnc1C(=O)NCCOCCN(CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C51H52F2N8O9/c1-51(2,3)70-49(66)56-43-29-36(35-12-9-13-37(52)28-35)30-55-45(43)47(64)54-18-24-68-25-23-61(50(67)69-32-33-10-5-4-6-11-33)31-44(62)59-19-21-60(22-20-59)48(65)40-26-34(16-17-41(40)53)27-42-38-14-7-8-15-39(38)46(63)58-57-42/h4-17,26,28-30H,18-25,27,31-32H2,1-3H3,(H,54,64)(H,56,66)(H,58,63)
InChIKeyLHRZJHGYGIKHJU-UHFFFAOYSA-N
XLogP6.57
TPSA205.46 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.02
LogP ≤ 56.57
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-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate (CID 177118565) is benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)Nc1cc(-c2cccc(F)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-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate?
The InChIKey is LHRZJHGYGIKHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52F2N8O9/c1-51(2,3)70-49(66)56-43-29-36(35-12-9-13-37(52)28-35)30-55-45(43)47(64)54-18-24-68-25-23-61(50(67)69-32-33-10-5-4-6-11-33)31-44(62)59-19-21-60(22-20-59)48(65)40-26-34(16-17-41(40)53)27-42-38-14-7-8-15-39(38)46(63)58-57-42/h4-17,26,28-30H,18-25,27,31-32H2,1-3H3,(H,54,64)(H,56,66)(H,58,63).
What are the key properties of benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate?
benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate has a molecular weight of 959.02 g/mol, XLogP of 6.57, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 177118565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).