tert-butyl N-[4-[[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-isocyanoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate

C29H44N4O4SSi — CID 140616019

IUPACtert-butyl N-[4-[[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-isocyanoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate
SMILES[C-]#[N+]C(C[C@H]1CCc2sc3ncnc(OC4CCC(NC(=O)OC(C)(C)C)CC4)c3c21)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H44N4O4SSi/c1-28(2,3)36-27(34)33-19-11-13-20(14-12-19)35-25-24-23-18(10-15-21(23)38-26(24)32-17-31-25)16-22(30-7)37-39(8,9)29(4,5)6/h17-20,22H,10-16H2,1-6,8-9H3,(H,33,34)/t18-,19?,20?,22?/m1/s1
InChIKeyBTWBRIFOLJZSGY-USFHKRFISA-N
MW572.85 g/mol
LogP7.59
Rot. Bonds7

About tert-butyl N-[4-[[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-isocyanoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate

tert-butyl N-[4-[[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-isocyanoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate (PubChem CID 140616019) has the molecular formula C29H44N4O4SSi and a molecular weight of 572.85 g/mol. Its IUPAC name is tert-butyl N-[4-[[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-isocyanoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-isocyanoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate
PubChem CID140616019
Molecular FormulaC29H44N4O4SSi
Molecular Weight572.85 g/mol
Exact Mass572.29
IUPAC Nametert-butyl N-[4-[[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-isocyanoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate
SMILES[C-]#[N+]C(C[C@H]1CCc2sc3ncnc(OC4CCC(NC(=O)OC(C)(C)C)CC4)c3c21)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H44N4O4SSi/c1-28(2,3)36-27(34)33-19-11-13-20(14-12-19)35-25-24-23-18(10-15-21(23)38-26(24)32-17-31-25)16-22(30-7)37-39(8,9)29(4,5)6/h17-20,22H,10-16H2,1-6,8-9H3,(H,33,34)/t18-,19?,20?,22?/m1/s1
InChIKeyBTWBRIFOLJZSGY-USFHKRFISA-N
XLogP7.59
TPSA86.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.85
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-isocyanoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[[5-(2-cyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate
CID 123440792
tert-butyl N-[4-[[(3R)-3-(2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]carbamate
CID 86695090
2-[12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol
CID 77411425
tert-butyl N-[4-[[3-(3-amino-2-methoxy-3-oxopropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate
CID 77412670
2-[12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid
CID 77412624
2-[(3R)-12-(4-amino-4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;methane
CID 159371972
(2R)-3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2-hydroxypropanamide
CID 71667678
tert-butyl N-[2-[2-[2-[4-[4-[[(3R)-3-[(2R)-3-amino-2-hydroxy-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate
CID 142615818
[12-(4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol
CID 123211634
tert-butyl N-[4-[[3-(2-cyanoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate
CID 77412631
N-(2-amino-2-oxoethyl)-2-[(3R)-12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;hydrochloride
CID 86695098
tert-butyl N-methyl-N-[4-[[(3S)-3-(prop-2-ynoxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate
CID 88596923

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-isocyanoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-isocyanoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate (CID 140616019) is tert-butyl N-[4-[[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-isocyanoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-isocyanoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-isocyanoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate is [C-]#[N+]C(C[C@H]1CCc2sc3ncnc(OC4CCC(NC(=O)OC(C)(C)C)CC4)c3c21)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-isocyanoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate?
The InChIKey is BTWBRIFOLJZSGY-USFHKRFISA-N. The full InChI is InChI=1S/C29H44N4O4SSi/c1-28(2,3)36-27(34)33-19-11-13-20(14-12-19)35-25-24-23-18(10-15-21(23)38-26(24)32-17-31-25)16-22(30-7)37-39(8,9)29(4,5)6/h17-20,22H,10-16H2,1-6,8-9H3,(H,33,34)/t18-,19?,20?,22?/m1/s1.
What are the key properties of tert-butyl N-[4-[[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-isocyanoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate?
tert-butyl N-[4-[[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-isocyanoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate has a molecular weight of 572.85 g/mol, XLogP of 7.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-isocyanoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate is sourced from PubChem (CID 140616019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).