benzyl N-[2-[2-[[5-(3-ethylphenyl)-3-(methylcarbamoyl)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

C50H51FN8O8 — CID 177118658

IUPACbenzyl N-[2-[2-[[5-(3-ethylphenyl)-3-(methylcarbamoyl)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
SMILESCCc1cccc(-c2cnc(C(=O)NCCOCCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C(=O)OCc3ccccc3)c(C(=O)NC)c2)c1
InChIInChI=1S/C50H51FN8O8/c1-3-33-12-9-13-36(26-33)37-29-41(46(61)52-2)45(54-30-37)48(63)53-18-24-66-25-23-59(50(65)67-32-34-10-5-4-6-11-34)31-44(60)57-19-21-58(22-20-57)49(64)40-27-35(16-17-42(40)51)28-43-38-14-7-8-15-39(38)47(62)56-55-43/h4-17,26-27,29-30H,3,18-25,28,31-32H2,1-2H3,(H,52,61)(H,53,63)(H,56,62)
InChIKeyQADNISLTSXJEQW-UHFFFAOYSA-N
MW911.00 g/mol
LogP5.01
Rot. Bonds17

About benzyl N-[2-[2-[[5-(3-ethylphenyl)-3-(methylcarbamoyl)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-(3-ethylphenyl)-3-(methylcarbamoyl)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 177118658) has the molecular formula C50H51FN8O8 and a molecular weight of 911.00 g/mol. Its IUPAC name is benzyl N-[2-[2-[[5-(3-ethylphenyl)-3-(methylcarbamoyl)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-(3-ethylphenyl)-3-(methylcarbamoyl)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 CID177118658
Molecular FormulaC50H51FN8O8
Molecular Weight911.00 g/mol
Exact Mass910.38
IUPAC Namebenzyl N-[2-[2-[[5-(3-ethylphenyl)-3-(methylcarbamoyl)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
SMILESCCc1cccc(-c2cnc(C(=O)NCCOCCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C(=O)OCc3ccccc3)c(C(=O)NC)c2)c1
InChIInChI=1S/C50H51FN8O8/c1-3-33-12-9-13-36(26-33)37-29-41(46(61)52-2)45(54-30-37)48(63)53-18-24-66-25-23-59(50(65)67-32-34-10-5-4-6-11-34)31-44(60)57-19-21-58(22-20-57)49(64)40-27-35(16-17-42(40)51)28-43-38-14-7-8-15-39(38)47(62)56-55-43/h4-17,26-27,29-30H,3,18-25,28,31-32H2,1-2H3,(H,52,61)(H,53,63)(H,56,62)
InChIKeyQADNISLTSXJEQW-UHFFFAOYSA-N
XLogP5.01
TPSA196.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.00
LogP ≤ 55.01
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-[[5-(3-ethylphenyl)-3-(methylcarbamoyl)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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-[[5-(3-ethylphenyl)-3-(methylcarbamoyl)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-(3-ethylphenyl)-3-(methylcarbamoyl)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 177118658) is benzyl N-[2-[2-[[5-(3-ethylphenyl)-3-(methylcarbamoyl)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-(3-ethylphenyl)-3-(methylcarbamoyl)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-(3-ethylphenyl)-3-(methylcarbamoyl)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 CCc1cccc(-c2cnc(C(=O)NCCOCCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C(=O)OCc3ccccc3)c(C(=O)NC)c2)c1.
What is the InChIKey of benzyl N-[2-[2-[[5-(3-ethylphenyl)-3-(methylcarbamoyl)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 QADNISLTSXJEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51FN8O8/c1-3-33-12-9-13-36(26-33)37-29-41(46(61)52-2)45(54-30-37)48(63)53-18-24-66-25-23-59(50(65)67-32-34-10-5-4-6-11-34)31-44(60)57-19-21-58(22-20-57)49(64)40-27-35(16-17-42(40)51)28-43-38-14-7-8-15-39(38)47(62)56-55-43/h4-17,26-27,29-30H,3,18-25,28,31-32H2,1-2H3,(H,52,61)(H,53,63)(H,56,62).
What are the key properties of benzyl N-[2-[2-[[5-(3-ethylphenyl)-3-(methylcarbamoyl)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-(3-ethylphenyl)-3-(methylcarbamoyl)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 911.00 g/mol, XLogP of 5.01, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-[[5-(3-ethylphenyl)-3-(methylcarbamoyl)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 177118658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).