tert-butyl N-[4-[(Z)-C-[[2-benzyl-6-(2H-triazol-4-ylsulfanyl)phenyl]carbamoyl]-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate

C44H39N7O4S2 — CID 174268267

IUPACtert-butyl N-[4-[(Z)-C-[[2-benzyl-6-(2H-triazol-4-ylsulfanyl)phenyl]carbamoyl]-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)Nc2c(Cc3ccccc3)cccc2Sc2cn[nH]n2)cs1
InChIInChI=1S/C44H39N7O4S2/c1-43(2,3)54-42(53)48-41-46-35(29-56-41)39(50-55-44(32-20-10-5-11-21-32,33-22-12-6-13-23-33)34-24-14-7-15-25-34)40(52)47-38-31(27-30-17-8-4-9-18-30)19-16-26-36(38)57-37-28-45-51-49-37/h4-26,28-29H,27H2,1-3H3,(H,47,52)(H,45,49,51)(H,46,48,53)/b50-39-
InChIKeyGLVSFGKZPUMTLG-NCWJXMJBSA-N
MW793.97 g/mol
LogP9.70
Rot. Bonds13

About tert-butyl N-[4-[(Z)-C-[[2-benzyl-6-(2H-triazol-4-ylsulfanyl)phenyl]carbamoyl]-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[(Z)-C-[[2-benzyl-6-(2H-triazol-4-ylsulfanyl)phenyl]carbamoyl]-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 174268267) has the molecular formula C44H39N7O4S2 and a molecular weight of 793.97 g/mol. Its IUPAC name is tert-butyl N-[4-[(Z)-C-[[2-benzyl-6-(2H-triazol-4-ylsulfanyl)phenyl]carbamoyl]-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(Z)-C-[[2-benzyl-6-(2H-triazol-4-ylsulfanyl)phenyl]carbamoyl]-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate
PubChem CID174268267
Molecular FormulaC44H39N7O4S2
Molecular Weight793.97 g/mol
Exact Mass793.25
IUPAC Nametert-butyl N-[4-[(Z)-C-[[2-benzyl-6-(2H-triazol-4-ylsulfanyl)phenyl]carbamoyl]-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)Nc2c(Cc3ccccc3)cccc2Sc2cn[nH]n2)cs1
InChIInChI=1S/C44H39N7O4S2/c1-43(2,3)54-42(53)48-41-46-35(29-56-41)39(50-55-44(32-20-10-5-11-21-32,33-22-12-6-13-23-33)34-24-14-7-15-25-34)40(52)47-38-31(27-30-17-8-4-9-18-30)19-16-26-36(38)57-37-28-45-51-49-37/h4-26,28-29H,27H2,1-3H3,(H,47,52)(H,45,49,51)(H,46,48,53)/b50-39-
InChIKeyGLVSFGKZPUMTLG-NCWJXMJBSA-N
XLogP9.70
TPSA143.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.97
LogP ≤ 59.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[(Z)-C-(1,2,4-triazole-1-carbonyl)-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate
CID 139839510
potassium 2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate
CID 139769617
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 142485130
2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
CID 90693174
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-oxo-2-[2-(phenylmethoxycarbonylamino)ethylamino]ethoxy]iminoacetic acid
CID 135387440
benzhydryl (6R,7R)-7-[[(2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-(pyridin-2-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131718686
tert-butyl N-[4-[(Z)-C-carbonochloridoyl-N-[1-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate
CID 155179392
(2E)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetic acid
CID 18659168
(2Z)-2-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
CID 131977206
O-benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-[2-(propanoylamino)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
CID 139763154
benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]ethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139763158
(2Z)-N-(2,2-dimethoxyethyl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetamide
CID 170453471

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(Z)-C-[[2-benzyl-6-(2H-triazol-4-ylsulfanyl)phenyl]carbamoyl]-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(Z)-C-[[2-benzyl-6-(2H-triazol-4-ylsulfanyl)phenyl]carbamoyl]-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate (CID 174268267) is tert-butyl N-[4-[(Z)-C-[[2-benzyl-6-(2H-triazol-4-ylsulfanyl)phenyl]carbamoyl]-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(Z)-C-[[2-benzyl-6-(2H-triazol-4-ylsulfanyl)phenyl]carbamoyl]-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(Z)-C-[[2-benzyl-6-(2H-triazol-4-ylsulfanyl)phenyl]carbamoyl]-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)Nc2c(Cc3ccccc3)cccc2Sc2cn[nH]n2)cs1.
What is the InChIKey of tert-butyl N-[4-[(Z)-C-[[2-benzyl-6-(2H-triazol-4-ylsulfanyl)phenyl]carbamoyl]-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is GLVSFGKZPUMTLG-NCWJXMJBSA-N. The full InChI is InChI=1S/C44H39N7O4S2/c1-43(2,3)54-42(53)48-41-46-35(29-56-41)39(50-55-44(32-20-10-5-11-21-32,33-22-12-6-13-23-33)34-24-14-7-15-25-34)40(52)47-38-31(27-30-17-8-4-9-18-30)19-16-26-36(38)57-37-28-45-51-49-37/h4-26,28-29H,27H2,1-3H3,(H,47,52)(H,45,49,51)(H,46,48,53)/b50-39-.
What are the key properties of tert-butyl N-[4-[(Z)-C-[[2-benzyl-6-(2H-triazol-4-ylsulfanyl)phenyl]carbamoyl]-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-[(Z)-C-[[2-benzyl-6-(2H-triazol-4-ylsulfanyl)phenyl]carbamoyl]-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 793.97 g/mol, XLogP of 9.70, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(Z)-C-[[2-benzyl-6-(2H-triazol-4-ylsulfanyl)phenyl]carbamoyl]-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 174268267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).