tert-butyl 2-[2-[[2-[[3-(6-methyl-1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-trimethylstannylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate

C29H51N7O3Sn — CID 178158474

IUPACtert-butyl 2-[2-[[2-[[3-(6-methyl-1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-trimethylstannylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate
SMILESCCCN(CCN(CCC)CC(=O)OC(C)(C)C)CC(=O)NCc1cc(C2=NNC(C)=NN2)cc([Sn](C)(C)C)c1
InChIInChI=1S/C26H42N7O3.3CH3.Sn/c1-7-12-32(14-15-33(13-8-2)19-24(35)36-26(4,5)6)18-23(34)27-17-21-10-9-11-22(16-21)25-30-28-20(3)29-31-25;;;;/h10-11,16H,7-8,12-15,17-19H2,1-6H3,(H,27,34)(H,28,29)(H,30,31);3*1H3;
InChIKeySYJWJZJYWOHCAO-UHFFFAOYSA-N
MW664.48 g/mol
LogP2.80
Rot. Bonds15

About tert-butyl 2-[2-[[2-[[3-(6-methyl-1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-trimethylstannylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate

tert-butyl 2-[2-[[2-[[3-(6-methyl-1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-trimethylstannylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate (PubChem CID 178158474) has the molecular formula C29H51N7O3Sn and a molecular weight of 664.48 g/mol. Its IUPAC name is tert-butyl 2-[2-[[2-[[3-(6-methyl-1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-trimethylstannylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[2-[[3-(6-methyl-1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-trimethylstannylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate
PubChem CID178158474
Molecular FormulaC29H51N7O3Sn
Molecular Weight664.48 g/mol
Exact Mass665.31
IUPAC Nametert-butyl 2-[2-[[2-[[3-(6-methyl-1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-trimethylstannylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate
SMILESCCCN(CCN(CCC)CC(=O)OC(C)(C)C)CC(=O)NCc1cc(C2=NNC(C)=NN2)cc([Sn](C)(C)C)c1
InChIInChI=1S/C26H42N7O3.3CH3.Sn/c1-7-12-32(14-15-33(13-8-2)19-24(35)36-26(4,5)6)18-23(34)27-17-21-10-9-11-22(16-21)25-30-28-20(3)29-31-25;;;;/h10-11,16H,7-8,12-15,17-19H2,1-6H3,(H,27,34)(H,28,29)(H,30,31);3*1H3;
InChIKeySYJWJZJYWOHCAO-UHFFFAOYSA-N
XLogP2.80
TPSA110.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.48
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[2-[[2-[[3-(6-methyl-1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-trimethylstannylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[2-[[3-(6-methyl-1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-trimethylstannylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate?
The IUPAC name of tert-butyl 2-[2-[[2-[[3-(6-methyl-1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-trimethylstannylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate (CID 178158474) is tert-butyl 2-[2-[[2-[[3-(6-methyl-1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-trimethylstannylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate.
What is the SMILES notation for tert-butyl 2-[2-[[2-[[3-(6-methyl-1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-trimethylstannylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate?
The canonical SMILES for tert-butyl 2-[2-[[2-[[3-(6-methyl-1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-trimethylstannylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate is CCCN(CCN(CCC)CC(=O)OC(C)(C)C)CC(=O)NCc1cc(C2=NNC(C)=NN2)cc([Sn](C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[2-[[2-[[3-(6-methyl-1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-trimethylstannylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate?
The InChIKey is SYJWJZJYWOHCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N7O3.3CH3.Sn/c1-7-12-32(14-15-33(13-8-2)19-24(35)36-26(4,5)6)18-23(34)27-17-21-10-9-11-22(16-21)25-30-28-20(3)29-31-25;;;;/h10-11,16H,7-8,12-15,17-19H2,1-6H3,(H,27,34)(H,28,29)(H,30,31);3*1H3;.
What are the key properties of tert-butyl 2-[2-[[2-[[3-(6-methyl-1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-trimethylstannylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate?
tert-butyl 2-[2-[[2-[[3-(6-methyl-1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-trimethylstannylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate has a molecular weight of 664.48 g/mol, XLogP of 2.80, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[2-[[3-(6-methyl-1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-trimethylstannylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate is sourced from PubChem (CID 178158474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).