tert-butyl N-[2-(5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-fluoroanilino)ethyl]-N-ethylcarbamate

C29H37FN6O4 — CID 66881647

IUPACtert-butyl N-[2-(5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-fluoroanilino)ethyl]-N-ethylcarbamate
SMILESCCN(CCN(C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1)c1cc(C#N)ccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C29H37FN6O4/c1-6-34(28(39)40-29(2,3)4)13-14-36(25-15-21(16-31)11-12-24(25)30)27(38)18-32-17-26(37)33(5)35-19-22-9-7-8-10-23(22)20-35/h7-12,15,32H,6,13-14,17-20H2,1-5H3
InChIKeyOOPJXJSPJKZUCI-UHFFFAOYSA-N
MW552.65 g/mol
LogP3.27
Rot. Bonds10

About tert-butyl N-[2-(5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-fluoroanilino)ethyl]-N-ethylcarbamate

tert-butyl N-[2-(5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-fluoroanilino)ethyl]-N-ethylcarbamate (PubChem CID 66881647) has the molecular formula C29H37FN6O4 and a molecular weight of 552.65 g/mol. Its IUPAC name is tert-butyl N-[2-(5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-fluoroanilino)ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-fluoroanilino)ethyl]-N-ethylcarbamate
PubChem CID66881647
Molecular FormulaC29H37FN6O4
Molecular Weight552.65 g/mol
Exact Mass552.29
IUPAC Nametert-butyl N-[2-(5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-fluoroanilino)ethyl]-N-ethylcarbamate
SMILESCCN(CCN(C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1)c1cc(C#N)ccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C29H37FN6O4/c1-6-34(28(39)40-29(2,3)4)13-14-36(25-15-21(16-31)11-12-24(25)30)27(38)18-32-17-26(37)33(5)35-19-22-9-7-8-10-23(22)20-35/h7-12,15,32H,6,13-14,17-20H2,1-5H3
InChIKeyOOPJXJSPJKZUCI-UHFFFAOYSA-N
XLogP3.27
TPSA109.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-fluoroanilino)ethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-(5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-fluoroanilino)ethyl]-N-ethylcarbamate (CID 66881647) is tert-butyl N-[2-(5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-fluoroanilino)ethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-fluoroanilino)ethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-(5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-fluoroanilino)ethyl]-N-ethylcarbamate is CCN(CCN(C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1)c1cc(C#N)ccc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-fluoroanilino)ethyl]-N-ethylcarbamate?
The InChIKey is OOPJXJSPJKZUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O4/c1-6-34(28(39)40-29(2,3)4)13-14-36(25-15-21(16-31)11-12-24(25)30)27(38)18-32-17-26(37)33(5)35-19-22-9-7-8-10-23(22)20-35/h7-12,15,32H,6,13-14,17-20H2,1-5H3.
What are the key properties of tert-butyl N-[2-(5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-fluoroanilino)ethyl]-N-ethylcarbamate?
tert-butyl N-[2-(5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-fluoroanilino)ethyl]-N-ethylcarbamate has a molecular weight of 552.65 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-fluoroanilino)ethyl]-N-ethylcarbamate is sourced from PubChem (CID 66881647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).