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

C25H30N6O3 — CID 158507567

IUPACtert-butyl N-[4-(2,2-dimethylpropanoylamino)phenyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1nnc(-c2ccccc2)nn1)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C25H30N6O3/c1-24(2,3)22(32)26-18-12-14-19(15-13-18)31(23(33)34-25(4,5)6)16-20-27-29-21(30-28-20)17-10-8-7-9-11-17/h7-15H,16H2,1-6H3,(H,26,32)
InChIKeyLDEHILAUTCOXAK-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.86
Rot. Bonds5

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

tert-butyl N-[4-(2,2-dimethylpropanoylamino)phenyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate (PubChem CID 158507567) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is tert-butyl N-[4-(2,2-dimethylpropanoylamino)phenyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,2-dimethylpropanoylamino)phenyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate
PubChem CID158507567
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Nametert-butyl N-[4-(2,2-dimethylpropanoylamino)phenyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1nnc(-c2ccccc2)nn1)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C25H30N6O3/c1-24(2,3)22(32)26-18-12-14-19(15-13-18)31(23(33)34-25(4,5)6)16-20-27-29-21(30-28-20)17-10-8-7-9-11-17/h7-15H,16H2,1-6H3,(H,26,32)
InChIKeyLDEHILAUTCOXAK-UHFFFAOYSA-N
XLogP4.86
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-(2,2-dimethylpropanoylamino)phenyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]-N-propan-2-ylcarbamate
CID 162020416
tert-butyl N-[2-(tert-butylamino)-2-oxoethyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate
CID 158507565
2-[6-[4-(2,2-dimethylpropanoylamino)phenyl]-1,2,4,5-tetrazin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 158749529
N-[4-[2-[4-(2,2-dimethylpropanoylamino)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-2,2-dimethylpropanamide
CID 23856573
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)acetic acid
CID 158823741
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]carbamate
CID 68886047
tert-butyl N-[(3-methylphenyl)methyl]-N-phenylcarbamate
CID 143695884
tert-butyl N-(2-aminoethyl)-N-phenylcarbamate;N'-phenylethane-1,2-diamine
CID 174804063
5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 11153992
tert-butyl N-(2-hydroxypropyl)-N-phenylcarbamate
CID 102052832
N-[4-[2,6-bis[4-(2,2-dimethylpropanoylamino)phenyl]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanamide
CID 2835770
tert-butyl N-phenyl-N-(3-trimethoxysilylpropyl)carbamate
CID 19019620

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,2-dimethylpropanoylamino)phenyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,2-dimethylpropanoylamino)phenyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate (CID 158507567) is tert-butyl N-[4-(2,2-dimethylpropanoylamino)phenyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,2-dimethylpropanoylamino)phenyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,2-dimethylpropanoylamino)phenyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1nnc(-c2ccccc2)nn1)c1ccc(NC(=O)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-(2,2-dimethylpropanoylamino)phenyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate?
The InChIKey is LDEHILAUTCOXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-24(2,3)22(32)26-18-12-14-19(15-13-18)31(23(33)34-25(4,5)6)16-20-27-29-21(30-28-20)17-10-8-7-9-11-17/h7-15H,16H2,1-6H3,(H,26,32).
What are the key properties of tert-butyl N-[4-(2,2-dimethylpropanoylamino)phenyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate?
tert-butyl N-[4-(2,2-dimethylpropanoylamino)phenyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate has a molecular weight of 462.55 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,2-dimethylpropanoylamino)phenyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate is sourced from PubChem (CID 158507567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).