tert-butyl (3S)-3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-(2,6-difluorophenoxy)-4-oxopentanoate

C34H41F2N3O6 — CID 68976969

IUPACtert-butyl (3S)-3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-(2,6-difluorophenoxy)-4-oxopentanoate
SMILESCCC(C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)COc1c(F)cccc1F)c1ccnn(Cc2ccccc2C(C)(C)C)c1=O
InChIInChI=1S/C34H41F2N3O6/c1-8-22(23-16-17-37-39(32(23)43)19-21-12-9-10-13-24(21)33(2,3)4)31(42)38-27(18-29(41)45-34(5,6)7)28(40)20-44-30-25(35)14-11-15-26(30)36/h9-17,22,27H,8,18-20H2,1-7H3,(H,38,42)/t22?,27-/m0/s1
InChIKeyJSDSDWPISRUYPA-ZUILJJEPSA-N
MW625.71 g/mol
LogP5.23
Rot. Bonds12

About tert-butyl (3S)-3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-(2,6-difluorophenoxy)-4-oxopentanoate

tert-butyl (3S)-3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-(2,6-difluorophenoxy)-4-oxopentanoate (PubChem CID 68976969) has the molecular formula C34H41F2N3O6 and a molecular weight of 625.71 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-(2,6-difluorophenoxy)-4-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-(2,6-difluorophenoxy)-4-oxopentanoate
PubChem CID68976969
Molecular FormulaC34H41F2N3O6
Molecular Weight625.71 g/mol
Exact Mass625.30
IUPAC Nametert-butyl (3S)-3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-(2,6-difluorophenoxy)-4-oxopentanoate
SMILESCCC(C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)COc1c(F)cccc1F)c1ccnn(Cc2ccccc2C(C)(C)C)c1=O
InChIInChI=1S/C34H41F2N3O6/c1-8-22(23-16-17-37-39(32(23)43)19-21-12-9-10-13-24(21)33(2,3)4)31(42)38-27(18-29(41)45-34(5,6)7)28(40)20-44-30-25(35)14-11-15-26(30)36/h9-17,22,27H,8,18-20H2,1-7H3,(H,38,42)/t22?,27-/m0/s1
InChIKeyJSDSDWPISRUYPA-ZUILJJEPSA-N
XLogP5.23
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.71
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-(2,6-difluorophenoxy)-4-oxopentanoate?
The IUPAC name of tert-butyl (3S)-3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-(2,6-difluorophenoxy)-4-oxopentanoate (CID 68976969) is tert-butyl (3S)-3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-(2,6-difluorophenoxy)-4-oxopentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-(2,6-difluorophenoxy)-4-oxopentanoate?
The canonical SMILES for tert-butyl (3S)-3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-(2,6-difluorophenoxy)-4-oxopentanoate is CCC(C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)COc1c(F)cccc1F)c1ccnn(Cc2ccccc2C(C)(C)C)c1=O.
What is the InChIKey of tert-butyl (3S)-3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-(2,6-difluorophenoxy)-4-oxopentanoate?
The InChIKey is JSDSDWPISRUYPA-ZUILJJEPSA-N. The full InChI is InChI=1S/C34H41F2N3O6/c1-8-22(23-16-17-37-39(32(23)43)19-21-12-9-10-13-24(21)33(2,3)4)31(42)38-27(18-29(41)45-34(5,6)7)28(40)20-44-30-25(35)14-11-15-26(30)36/h9-17,22,27H,8,18-20H2,1-7H3,(H,38,42)/t22?,27-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-(2,6-difluorophenoxy)-4-oxopentanoate?
tert-butyl (3S)-3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-(2,6-difluorophenoxy)-4-oxopentanoate has a molecular weight of 625.71 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-(2,6-difluorophenoxy)-4-oxopentanoate is sourced from PubChem (CID 68976969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).