tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(3-cyano-4-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C36H39F2N5O5 — CID 166679175

IUPACtert-butyl (4S)-5-amino-4-[7-[[4-[[4-(3-cyano-4-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCN(c5ccc(F)c(C#N)c5)CC4)cc3F)cccc2C1=O
InChIInChI=1S/C36H39F2N5O5/c1-36(2,3)48-33(44)12-11-31(34(40)45)43-21-28-27(35(43)46)5-4-6-32(28)47-22-24-8-7-23(17-30(24)38)20-41-13-15-42(16-14-41)26-9-10-29(37)25(18-26)19-39/h4-10,17-18,31H,11-16,20-22H2,1-3H3,(H2,40,45)
InChIKeyOSRIRMRUJWQQFK-UHFFFAOYSA-N
MW659.73 g/mol
LogP4.67
Rot. Bonds11

About tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(3-cyano-4-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(3-cyano-4-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 166679175) has the molecular formula C36H39F2N5O5 and a molecular weight of 659.73 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(3-cyano-4-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-amino-4-[7-[[4-[[4-(3-cyano-4-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID166679175
Molecular FormulaC36H39F2N5O5
Molecular Weight659.73 g/mol
Exact Mass659.29
IUPAC Nametert-butyl (4S)-5-amino-4-[7-[[4-[[4-(3-cyano-4-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCN(c5ccc(F)c(C#N)c5)CC4)cc3F)cccc2C1=O
InChIInChI=1S/C36H39F2N5O5/c1-36(2,3)48-33(44)12-11-31(34(40)45)43-21-28-27(35(43)46)5-4-6-32(28)47-22-24-8-7-23(17-30(24)38)20-41-13-15-42(16-14-41)26-9-10-29(37)25(18-26)19-39/h4-10,17-18,31H,11-16,20-22H2,1-3H3,(H2,40,45)
InChIKeyOSRIRMRUJWQQFK-UHFFFAOYSA-N
XLogP4.67
TPSA129.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.73
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(3-cyano-4-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate with MolForge

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Related Compounds

tert-butyl (4S)-5-amino-4-[7-[[4-[[4-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-3-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 166678966
tert-butyl (4R)-5-amino-4-[7-[[4-[[4-[4-cyano-2-(difluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1,2-dihydroinden-2-yl]-5-oxopentanoate
CID 166678767
tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 160538843
tert-butyl (4S)-5-amino-4-[7-[[4-[1-(4-cyano-2-fluorophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 168858820
(4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid;2,3-dihydroxybutanedioic acid
CID 137379050
tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 167499444
tert-butyl (4S)-5-amino-4-[7-[[6-(hydroxymethyl)-3-pyridinyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 135278154
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-7-prop-2-enoxy-1H-isoindol-2-yl)pentanoate
CID 134579368
tert-butyl (4S)-5-amino-4-[7-[[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 169035082
methyl 4-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-amino-5-oxopentanoate
CID 67334873
tert-butyl (4S)-5-amino-4-deuterio-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 140817953
methyl 5-amino-4-[7-[[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334849

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(3-cyano-4-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(3-cyano-4-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 166679175) is tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(3-cyano-4-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(3-cyano-4-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(3-cyano-4-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is CC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCN(c5ccc(F)c(C#N)c5)CC4)cc3F)cccc2C1=O.
What is the InChIKey of tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(3-cyano-4-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is OSRIRMRUJWQQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F2N5O5/c1-36(2,3)48-33(44)12-11-31(34(40)45)43-21-28-27(35(43)46)5-4-6-32(28)47-22-24-8-7-23(17-30(24)38)20-41-13-15-42(16-14-41)26-9-10-29(37)25(18-26)19-39/h4-10,17-18,31H,11-16,20-22H2,1-3H3,(H2,40,45).
What are the key properties of tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(3-cyano-4-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(3-cyano-4-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 659.73 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(3-cyano-4-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 166679175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).