tert-butyl 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetate

C27H33N5O4 — CID 66938462

IUPACtert-butyl 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetate
SMILESCc1noc(-c2ccc(C)c(N(CC(=O)OC(C)(C)C)CC(=O)N(C)N3Cc4ccccc4C3)c2)n1
InChIInChI=1S/C27H33N5O4/c1-18-11-12-20(26-28-19(2)29-36-26)13-23(18)31(17-25(34)35-27(3,4)5)16-24(33)30(6)32-14-21-9-7-8-10-22(21)15-32/h7-13H,14-17H2,1-6H3
InChIKeyKJZSTHMQITYIEY-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.89
Rot. Bonds7

About tert-butyl 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetate

tert-butyl 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetate (PubChem CID 66938462) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is tert-butyl 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetate
PubChem CID66938462
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Nametert-butyl 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetate
SMILESCc1noc(-c2ccc(C)c(N(CC(=O)OC(C)(C)C)CC(=O)N(C)N3Cc4ccccc4C3)c2)n1
InChIInChI=1S/C27H33N5O4/c1-18-11-12-20(26-28-19(2)29-36-26)13-23(18)31(17-25(34)35-27(3,4)5)16-24(33)30(6)32-14-21-9-7-8-10-22(21)15-32/h7-13H,14-17H2,1-6H3
InChIKeyKJZSTHMQITYIEY-UHFFFAOYSA-N
XLogP3.89
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetate?
The IUPAC name of tert-butyl 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetate (CID 66938462) is tert-butyl 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetate?
The canonical SMILES for tert-butyl 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetate is Cc1noc(-c2ccc(C)c(N(CC(=O)OC(C)(C)C)CC(=O)N(C)N3Cc4ccccc4C3)c2)n1.
What is the InChIKey of tert-butyl 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetate?
The InChIKey is KJZSTHMQITYIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-18-11-12-20(26-28-19(2)29-36-26)13-23(18)31(17-25(34)35-27(3,4)5)16-24(33)30(6)32-14-21-9-7-8-10-22(21)15-32/h7-13H,14-17H2,1-6H3.
What are the key properties of tert-butyl 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetate?
tert-butyl 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetate has a molecular weight of 491.59 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetate is sourced from PubChem (CID 66938462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).