ditert-butyl 15,16,16-trideuterio-13-oxo-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate

C25H29N3O5S — CID 153469247

IUPACditert-butyl 15,16,16-trideuterio-13-oxo-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate
SMILES[2H]C([2H])([2H])C1([2H])N(C(=O)OC(C)(C)C)C(=O)c2sc3ccc4ncccc4c3c2N(C(=O)OC(C)(C)C)C1([2H])[2H]
InChIInChI=1S/C25H29N3O5S/c1-14-13-27(22(30)32-24(2,3)4)19-18-15-9-8-12-26-16(15)10-11-17(18)34-20(19)21(29)28(14)23(31)33-25(5,6)7/h8-12,14H,13H2,1-7H3/i1D3,13D2,14D
InChIKeyUAALNWUICZUDDM-AWMLFOPASA-N
MW489.63 g/mol
LogP5.97
Rot. Bonds1

About ditert-butyl 15,16,16-trideuterio-13-oxo-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate

ditert-butyl 15,16,16-trideuterio-13-oxo-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate (PubChem CID 153469247) has the molecular formula C25H29N3O5S and a molecular weight of 489.63 g/mol. Its IUPAC name is ditert-butyl 15,16,16-trideuterio-13-oxo-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 15,16,16-trideuterio-13-oxo-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate
PubChem CID153469247
Molecular FormulaC25H29N3O5S
Molecular Weight489.63 g/mol
Exact Mass489.22
IUPAC Nameditert-butyl 15,16,16-trideuterio-13-oxo-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate
SMILES[2H]C([2H])([2H])C1([2H])N(C(=O)OC(C)(C)C)C(=O)c2sc3ccc4ncccc4c3c2N(C(=O)OC(C)(C)C)C1([2H])[2H]
InChIInChI=1S/C25H29N3O5S/c1-14-13-27(22(30)32-24(2,3)4)19-18-15-9-8-12-26-16(15)10-11-17(18)34-20(19)21(29)28(14)23(31)33-25(5,6)7/h8-12,14H,13H2,1-7H3/i1D3,13D2,14D
InChIKeyUAALNWUICZUDDM-AWMLFOPASA-N
XLogP5.97
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.63
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ditert-butyl 15,16,16-trideuterio-13-oxo-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate with MolForge

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Related Compounds

ditert-butyl (15S)-5-chloro-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate
CID 153469271
15,16,16-trideuterio-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 153469253
tert-butyl 5-amino-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-17-carboxylate
CID 118936918
CID 89036654
CID 89036654
tert-butyl 4-quinolin-5-yloxypiperidine-1-carboxylate
CID 170614892
tert-butyl (2S)-2-methyl-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 122364870
tert-butyl 3-(2-methylsulfinylthieno[2,3-b]pyridine-3-carbonyl)azetidine-1-carboxylate
CID 68515901
tert-butyl 4-quinolin-4-ylsulfanylpiperidine-1-carboxylate
CID 141375199
tert-butyl 2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 59566496
tert-butyl 6,8-diazatricyclo[7.1.1.02,7]undeca-1(10),2(7),3,5-tetraene-8-carboxylate
CID 164883537
tert-butyl 2,4-dioxo-3-quinolin-5-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 139306207
tert-butyl 3-[methyl(quinolin-5-yl)amino]pyrrolidine-1-carboxylate
CID 175301049

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 15,16,16-trideuterio-13-oxo-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate?
The IUPAC name of ditert-butyl 15,16,16-trideuterio-13-oxo-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate (CID 153469247) is ditert-butyl 15,16,16-trideuterio-13-oxo-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate.
What is the SMILES notation for ditert-butyl 15,16,16-trideuterio-13-oxo-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate?
The canonical SMILES for ditert-butyl 15,16,16-trideuterio-13-oxo-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate is [2H]C([2H])([2H])C1([2H])N(C(=O)OC(C)(C)C)C(=O)c2sc3ccc4ncccc4c3c2N(C(=O)OC(C)(C)C)C1([2H])[2H].
What is the InChIKey of ditert-butyl 15,16,16-trideuterio-13-oxo-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate?
The InChIKey is UAALNWUICZUDDM-AWMLFOPASA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-14-13-27(22(30)32-24(2,3)4)19-18-15-9-8-12-26-16(15)10-11-17(18)34-20(19)21(29)28(14)23(31)33-25(5,6)7/h8-12,14H,13H2,1-7H3/i1D3,13D2,14D.
What are the key properties of ditert-butyl 15,16,16-trideuterio-13-oxo-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate?
ditert-butyl 15,16,16-trideuterio-13-oxo-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate has a molecular weight of 489.63 g/mol, XLogP of 5.97, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 15,16,16-trideuterio-13-oxo-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate is sourced from PubChem (CID 153469247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).