tert-butyl N-[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamate

C39H42FN5O6 — CID 86758222

IUPACtert-butyl N-[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamate
SMILESCN(CCOC1CCCCO1)c1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-n3ccnc3)c2)cc1C#Cc1ccc(F)cc1
InChIInChI=1S/C39H42FN5O6/c1-39(2,3)51-38(48)43-33-24-34(44(4)19-21-50-37-10-5-6-20-49-37)28(14-11-27-12-15-30(40)16-13-27)23-32(33)42-36(47)25-35(46)29-8-7-9-31(22-29)45-18-17-41-26-45/h7-9,12-13,15-18,22-24,26,37H,5-6,10,19-21,25H2,1-4H3,(H,42,47)(H,43,48)
InChIKeyJCCAXMAHEKLSMN-UHFFFAOYSA-N
MW695.79 g/mol
LogP6.95
Rot. Bonds11

About tert-butyl N-[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamate

tert-butyl N-[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamate (PubChem CID 86758222) has the molecular formula C39H42FN5O6 and a molecular weight of 695.79 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamate
PubChem CID86758222
Molecular FormulaC39H42FN5O6
Molecular Weight695.79 g/mol
Exact Mass695.31
IUPAC Nametert-butyl N-[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamate
SMILESCN(CCOC1CCCCO1)c1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-n3ccnc3)c2)cc1C#Cc1ccc(F)cc1
InChIInChI=1S/C39H42FN5O6/c1-39(2,3)51-38(48)43-33-24-34(44(4)19-21-50-37-10-5-6-20-49-37)28(14-11-27-12-15-30(40)16-13-27)23-32(33)42-36(47)25-35(46)29-8-7-9-31(22-29)45-18-17-41-26-45/h7-9,12-13,15-18,22-24,26,37H,5-6,10,19-21,25H2,1-4H3,(H,42,47)(H,43,48)
InChIKeyJCCAXMAHEKLSMN-UHFFFAOYSA-N
XLogP6.95
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.79
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamate (CID 86758222) is tert-butyl N-[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamate is CN(CCOC1CCCCO1)c1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-n3ccnc3)c2)cc1C#Cc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamate?
The InChIKey is JCCAXMAHEKLSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42FN5O6/c1-39(2,3)51-38(48)43-33-24-34(44(4)19-21-50-37-10-5-6-20-49-37)28(14-11-27-12-15-30(40)16-13-27)23-32(33)42-36(47)25-35(46)29-8-7-9-31(22-29)45-18-17-41-26-45/h7-9,12-13,15-18,22-24,26,37H,5-6,10,19-21,25H2,1-4H3,(H,42,47)(H,43,48).
What are the key properties of tert-butyl N-[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamate?
tert-butyl N-[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamate has a molecular weight of 695.79 g/mol, XLogP of 6.95, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]carbamate is sourced from PubChem (CID 86758222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).