tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-sulfanylideneimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate

C18H29N3O6S — CID 174154644

IUPACtert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-sulfanylideneimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@]12COC(N3CCNC3=S)(CO1)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C18H29N3O6S/c1-15(2,3)27-14(22)20-8-17-9-24-18(10-23-17,21-7-6-19-13(21)28)12-11(17)25-16(4,5)26-12/h11-12H,6-10H2,1-5H3,(H,19,28)(H,20,22)/t11-,12+,17+,18?/m1/s1
InChIKeyRQQGLERLGDWSDA-VICYJQCKSA-N
MW415.51 g/mol
LogP0.72
Rot. Bonds3

About tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-sulfanylideneimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate

tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-sulfanylideneimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate (PubChem CID 174154644) has the molecular formula C18H29N3O6S and a molecular weight of 415.51 g/mol. Its IUPAC name is tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-sulfanylideneimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-sulfanylideneimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate
PubChem CID174154644
Molecular FormulaC18H29N3O6S
Molecular Weight415.51 g/mol
Exact Mass415.18
IUPAC Nametert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-sulfanylideneimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@]12COC(N3CCNC3=S)(CO1)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C18H29N3O6S/c1-15(2,3)27-14(22)20-8-17-9-24-18(10-23-17,21-7-6-19-13(21)28)12-11(17)25-16(4,5)26-12/h11-12H,6-10H2,1-5H3,(H,19,28)(H,20,22)/t11-,12+,17+,18?/m1/s1
InChIKeyRQQGLERLGDWSDA-VICYJQCKSA-N
XLogP0.72
TPSA90.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-sulfanylideneimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[(3aR,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-7-(2-oxoimidazolidin-1-yl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate
CID 166975590
tert-butyl N-[[7-(carbamothioylamino)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate
CID 173997363
tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-oxoimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate
CID 174154642
tert-butyl N-[[(2R,6S)-7-(carbamothioylamino)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate
CID 174154649
tert-butyl N-[[(2R)-4,4-dimethyl-7-(2-oxo-1,3-diazinan-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate
CID 174154663

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-sulfanylideneimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-sulfanylideneimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate (CID 174154644) is tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-sulfanylideneimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-sulfanylideneimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-sulfanylideneimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@]12COC(N3CCNC3=S)(CO1)[C@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-sulfanylideneimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate?
The InChIKey is RQQGLERLGDWSDA-VICYJQCKSA-N. The full InChI is InChI=1S/C18H29N3O6S/c1-15(2,3)27-14(22)20-8-17-9-24-18(10-23-17,21-7-6-19-13(21)28)12-11(17)25-16(4,5)26-12/h11-12H,6-10H2,1-5H3,(H,19,28)(H,20,22)/t11-,12+,17+,18?/m1/s1.
What are the key properties of tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-sulfanylideneimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate?
tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-sulfanylideneimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate has a molecular weight of 415.51 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-sulfanylideneimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate is sourced from PubChem (CID 174154644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).