tert-butyl N-[2-[5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate

C32H40F3N7O5 — CID 66938508

IUPACtert-butyl N-[2-[5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate
SMILESCCN(CCN(C(=O)CNCC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc(-c2noc(C(F)F)n2)ccc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H40F3N7O5/c1-7-40(31(45)46-32(3,4)5)12-13-42(25-15-21(9-8-20(25)2)29-37-30(28(34)35)47-38-29)27(44)17-36-16-26(43)39(6)41-18-22-10-11-24(33)14-23(22)19-41/h8-11,14-15,28,36H,7,12-13,16-19H2,1-6H3
InChIKeyQDRMKRSJXUQJOM-UHFFFAOYSA-N
MW659.71 g/mol
LogP4.69
Rot. Bonds12

About tert-butyl N-[2-[5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate

tert-butyl N-[2-[5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate (PubChem CID 66938508) has the molecular formula C32H40F3N7O5 and a molecular weight of 659.71 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate
PubChem CID66938508
Molecular FormulaC32H40F3N7O5
Molecular Weight659.71 g/mol
Exact Mass659.30
IUPAC Nametert-butyl N-[2-[5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate
SMILESCCN(CCN(C(=O)CNCC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc(-c2noc(C(F)F)n2)ccc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H40F3N7O5/c1-7-40(31(45)46-32(3,4)5)12-13-42(25-15-21(9-8-20(25)2)29-37-30(28(34)35)47-38-29)27(44)17-36-16-26(43)39(6)41-18-22-10-11-24(33)14-23(22)19-41/h8-11,14-15,28,36H,7,12-13,16-19H2,1-6H3
InChIKeyQDRMKRSJXUQJOM-UHFFFAOYSA-N
XLogP4.69
TPSA124.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.71
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-[5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate (CID 66938508) is tert-butyl N-[2-[5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-[5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate is CCN(CCN(C(=O)CNCC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc(-c2noc(C(F)F)n2)ccc1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate?
The InChIKey is QDRMKRSJXUQJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N7O5/c1-7-40(31(45)46-32(3,4)5)12-13-42(25-15-21(9-8-20(25)2)29-37-30(28(34)35)47-38-29)27(44)17-36-16-26(43)39(6)41-18-22-10-11-24(33)14-23(22)19-41/h8-11,14-15,28,36H,7,12-13,16-19H2,1-6H3.
What are the key properties of tert-butyl N-[2-[5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate?
tert-butyl N-[2-[5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate has a molecular weight of 659.71 g/mol, XLogP of 4.69, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 66938508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).