tert-butyl N-[2-(tert-butylamino)-2-oxoethyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate

C20H28N6O3 — CID 158507565

IUPACtert-butyl N-[2-(tert-butylamino)-2-oxoethyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate
SMILESCC(C)(C)NC(=O)CN(Cc1nnc(-c2ccccc2)nn1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N6O3/c1-19(2,3)21-16(27)13-26(18(28)29-20(4,5)6)12-15-22-24-17(25-23-15)14-10-8-7-9-11-14/h7-11H,12-13H2,1-6H3,(H,21,27)
InChIKeyIJWADEDAJGJIAE-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.59
Rot. Bonds5

About tert-butyl N-[2-(tert-butylamino)-2-oxoethyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate

tert-butyl N-[2-(tert-butylamino)-2-oxoethyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate (PubChem CID 158507565) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl N-[2-(tert-butylamino)-2-oxoethyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(tert-butylamino)-2-oxoethyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate
PubChem CID158507565
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Nametert-butyl N-[2-(tert-butylamino)-2-oxoethyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate
SMILESCC(C)(C)NC(=O)CN(Cc1nnc(-c2ccccc2)nn1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N6O3/c1-19(2,3)21-16(27)13-26(18(28)29-20(4,5)6)12-15-22-24-17(25-23-15)14-10-8-7-9-11-14/h7-11H,12-13H2,1-6H3,(H,21,27)
InChIKeyIJWADEDAJGJIAE-UHFFFAOYSA-N
XLogP2.59
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.59
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-(tert-butylamino)-2-oxoethyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[2-(tert-butylamino)-2-oxoethyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate (CID 158507565) is tert-butyl N-[2-(tert-butylamino)-2-oxoethyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(tert-butylamino)-2-oxoethyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(tert-butylamino)-2-oxoethyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate is CC(C)(C)NC(=O)CN(Cc1nnc(-c2ccccc2)nn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(tert-butylamino)-2-oxoethyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate?
The InChIKey is IJWADEDAJGJIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-19(2,3)21-16(27)13-26(18(28)29-20(4,5)6)12-15-22-24-17(25-23-15)14-10-8-7-9-11-14/h7-11H,12-13H2,1-6H3,(H,21,27).
What are the key properties of tert-butyl N-[2-(tert-butylamino)-2-oxoethyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate?
tert-butyl N-[2-(tert-butylamino)-2-oxoethyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate has a molecular weight of 400.48 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(tert-butylamino)-2-oxoethyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate is sourced from PubChem (CID 158507565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).