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

C16H27N3O6S — CID 174154649

IUPACtert-butyl N-[[(2R,6S)-7-(carbamothioylamino)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC12COC(NC(N)=S)(CO1)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C16H27N3O6S/c1-13(2,3)25-12(20)18-6-15-7-22-16(8-21-15,19-11(17)26)10-9(15)23-14(4,5)24-10/h9-10H,6-8H2,1-5H3,(H,18,20)(H3,17,19,26)/t9-,10+,15?,16?/m1/s1
InChIKeyBGQUKDAXWLSDSF-LOBLKJKISA-N
MW389.47 g/mol
LogP0.36
Rot. Bonds3

About 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

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 (PubChem CID 174154649) has the molecular formula C16H27N3O6S and a molecular weight of 389.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[[(2R,6S)-7-(carbamothioylamino)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate
PubChem CID174154649
Molecular FormulaC16H27N3O6S
Molecular Weight389.47 g/mol
Exact Mass389.16
IUPAC Nametert-butyl N-[[(2R,6S)-7-(carbamothioylamino)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC12COC(NC(N)=S)(CO1)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C16H27N3O6S/c1-13(2,3)25-12(20)18-6-15-7-22-16(8-21-15,19-11(17)26)10-9(15)23-14(4,5)24-10/h9-10H,6-8H2,1-5H3,(H,18,20)(H3,17,19,26)/t9-,10+,15?,16?/m1/s1
InChIKeyBGQUKDAXWLSDSF-LOBLKJKISA-N
XLogP0.36
TPSA113.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCC12COC(NC(N)=S)(CO1)[C@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of 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?
The InChIKey is BGQUKDAXWLSDSF-LOBLKJKISA-N. The full InChI is InChI=1S/C16H27N3O6S/c1-13(2,3)25-12(20)18-6-15-7-22-16(8-21-15,19-11(17)26)10-9(15)23-14(4,5)24-10/h9-10H,6-8H2,1-5H3,(H,18,20)(H3,17,19,26)/t9-,10+,15?,16?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 389.47 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174154649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).