tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-phenyl-3-pyridinyl]carbamate

C44H51FN8O7 — CID 176582440

IUPACtert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-phenyl-3-pyridinyl]carbamate
SMILESCc1ccccc1/C(Cc1ccc(F)c(C(=O)N2CCN(C(=O)CNCCOCCNC(=O)c3ncc(-c4ccccc4)cc3NC(=O)OC(C)(C)C)CC2)c1)=N\NC=O
InChIInChI=1S/C44H51FN8O7/c1-30-10-8-9-13-34(30)37(51-49-29-54)25-31-14-15-36(45)35(24-31)42(57)53-20-18-52(19-21-53)39(55)28-46-16-22-59-23-17-47-41(56)40-38(50-43(58)60-44(2,3)4)26-33(27-48-40)32-11-6-5-7-12-32/h5-15,24,26-27,29,46H,16-23,25,28H2,1-4H3,(H,47,56)(H,49,54)(H,50,58)/b51-37-
InChIKeyGCECFVBMLWXPDO-NUAZXMIRSA-N
MW822.94 g/mol
LogP4.56
Rot. Bonds17

About tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-phenyl-3-pyridinyl]carbamate

tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-phenyl-3-pyridinyl]carbamate (PubChem CID 176582440) has the molecular formula C44H51FN8O7 and a molecular weight of 822.94 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-phenyl-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-phenyl-3-pyridinyl]carbamate
PubChem CID176582440
Molecular FormulaC44H51FN8O7
Molecular Weight822.94 g/mol
Exact Mass822.39
IUPAC Nametert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-phenyl-3-pyridinyl]carbamate
SMILESCc1ccccc1/C(Cc1ccc(F)c(C(=O)N2CCN(C(=O)CNCCOCCNC(=O)c3ncc(-c4ccccc4)cc3NC(=O)OC(C)(C)C)CC2)c1)=N\NC=O
InChIInChI=1S/C44H51FN8O7/c1-30-10-8-9-13-34(30)37(51-49-29-54)25-31-14-15-36(45)35(24-31)42(57)53-20-18-52(19-21-53)39(55)28-46-16-22-59-23-17-47-41(56)40-38(50-43(58)60-44(2,3)4)26-33(27-48-40)32-11-6-5-7-12-32/h5-15,24,26-27,29,46H,16-23,25,28H2,1-4H3,(H,47,56)(H,49,54)(H,50,58)/b51-37-
InChIKeyGCECFVBMLWXPDO-NUAZXMIRSA-N
XLogP4.56
TPSA183.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500822.94
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-phenyl-3-pyridinyl]carbamate with MolForge

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Related Compounds

N-[(Z)-[2-[3-[4-(2-chloroacetyl)piperazine-1-carbonyl]-4-fluorophenyl]-1-(2-methylphenyl)ethylidene]amino]formamide;ethane
CID 176581448
N-[5-(1-ethyl-6-oxo-3-pyridinyl)-2-methyl-3-pyridinyl]acetamide;fermium;N-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-(oxomethyl)amino]ethoxy]ethyl]formamide
CID 176579669
N-[(Z)-[2-[4-fluoro-3-[4-[2-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-(2-methylphenyl)ethylidene]amino]formamide
CID 176581677
3-amino-5-(1-bicyclo[1.1.0]butanyl)-N-[2-[2-[[2-[4-[2-fluoro-5-[2-(2-formylphenyl)-2-iminoethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide;methanamine
CID 176579179
ethane;ethyl 2-[2-[2-[[3-[[2-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-phenylpyridine-2-carbonyl]amino]ethoxy]ethylamino]acetate
CID 176575588
tert-butyl N-[2-[2-(2-aminoethoxy)ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]carbamate
CID 176581654
tert-butyl N-[2-[[5-(3-ethylphenyl)-2-[2-[3-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]oxetan-3-yl]ethylcarbamoyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate
CID 176578910
tert-butyl N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-5-phenyl-3-pyridinyl]carbamate;ethane
CID 176579235
2-[2-[3-[4-[2-[2-(2-aminoethoxy)ethylamino]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzamide
CID 176579181
3-acetamido-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide
CID 176578692
2-cyclohexyl-N-[1-[[1-[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide
CID 176579155
tert-butyl N-[2-[4-[[4-[2-[4-[5-[2-(2-carbamoylphenyl)-2-iminoethyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-(1-ethylimidazol-4-yl)-3-pyridinyl]carbamate
CID 176582676

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-phenyl-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-phenyl-3-pyridinyl]carbamate (CID 176582440) is tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-phenyl-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-phenyl-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-phenyl-3-pyridinyl]carbamate is Cc1ccccc1/C(Cc1ccc(F)c(C(=O)N2CCN(C(=O)CNCCOCCNC(=O)c3ncc(-c4ccccc4)cc3NC(=O)OC(C)(C)C)CC2)c1)=N\NC=O.
What is the InChIKey of tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-phenyl-3-pyridinyl]carbamate?
The InChIKey is GCECFVBMLWXPDO-NUAZXMIRSA-N. The full InChI is InChI=1S/C44H51FN8O7/c1-30-10-8-9-13-34(30)37(51-49-29-54)25-31-14-15-36(45)35(24-31)42(57)53-20-18-52(19-21-53)39(55)28-46-16-22-59-23-17-47-41(56)40-38(50-43(58)60-44(2,3)4)26-33(27-48-40)32-11-6-5-7-12-32/h5-15,24,26-27,29,46H,16-23,25,28H2,1-4H3,(H,47,56)(H,49,54)(H,50,58)/b51-37-.
What are the key properties of tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-phenyl-3-pyridinyl]carbamate?
tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-phenyl-3-pyridinyl]carbamate has a molecular weight of 822.94 g/mol, XLogP of 4.56, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-phenyl-3-pyridinyl]carbamate is sourced from PubChem (CID 176582440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).