tert-butyl N-[(3aR,5R,6S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate

C27H44N2O5SSi — CID 123269109

IUPACtert-butyl N-[(3aR,5R,6S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)C1=N[C@@H]2C[C@H](OCc3ccccc3)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]2S1
InChIInChI=1S/C27H44N2O5SSi/c1-10-29(25(30)34-26(2,3)4)24-28-20-16-21(31-17-19-14-12-11-13-15-19)22(33-23(20)35-24)18-32-36(8,9)27(5,6)7/h11-15,20-23H,10,16-18H2,1-9H3/t20-,21+,22-,23-/m1/s1
InChIKeyDMNMXRSEFXSSPK-KAOXLYBCSA-N
MW536.81 g/mol
LogP6.44
Rot. Bonds7

About tert-butyl N-[(3aR,5R,6S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate

tert-butyl N-[(3aR,5R,6S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate (PubChem CID 123269109) has the molecular formula C27H44N2O5SSi and a molecular weight of 536.81 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5R,6S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,5R,6S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
PubChem CID123269109
Molecular FormulaC27H44N2O5SSi
Molecular Weight536.81 g/mol
Exact Mass536.27
IUPAC Nametert-butyl N-[(3aR,5R,6S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)C1=N[C@@H]2C[C@H](OCc3ccccc3)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]2S1
InChIInChI=1S/C27H44N2O5SSi/c1-10-29(25(30)34-26(2,3)4)24-28-20-16-21(31-17-19-14-12-11-13-15-19)22(33-23(20)35-24)18-32-36(8,9)27(5,6)7/h11-15,20-23H,10,16-18H2,1-9H3/t20-,21+,22-,23-/m1/s1
InChIKeyDMNMXRSEFXSSPK-KAOXLYBCSA-N
XLogP6.44
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.81
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3aR,5R,6S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate with MolForge

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Related Compounds

[(3aR,5R,6S,7R,7aR)-7-benzoyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate
CID 71062094
methyl 2-[(3aR,5R,6S,7aR)-6-benzoyloxy-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]benzoate
CID 141455062
[(3aR,5S,6S,7aR)-5-acetyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
CID 71152437
tert-butyl N-[(3aR,5R,6S,7R,7aR)-5-(2-hydroxyethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-phenylmethoxyethyl)carbamate
CID 69085612
tert-butyl N-[(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-propylcarbamate
CID 69280755
tert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123381935
tert-butyl N-[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123961783
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol
CID 10261037
(3S,4S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6-dimethyl-4-phenylmethoxyoxan-3-ol
CID 91067670
2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid
CID 123486303
benzyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 71275797
tert-butyl N-[(3aR,5S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 67981942

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,5R,6S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[(3aR,5R,6S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate (CID 123269109) is tert-butyl N-[(3aR,5R,6S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[(3aR,5R,6S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[(3aR,5R,6S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)C1=N[C@@H]2C[C@H](OCc3ccccc3)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]2S1.
What is the InChIKey of tert-butyl N-[(3aR,5R,6S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate?
The InChIKey is DMNMXRSEFXSSPK-KAOXLYBCSA-N. The full InChI is InChI=1S/C27H44N2O5SSi/c1-10-29(25(30)34-26(2,3)4)24-28-20-16-21(31-17-19-14-12-11-13-15-19)22(33-23(20)35-24)18-32-36(8,9)27(5,6)7/h11-15,20-23H,10,16-18H2,1-9H3/t20-,21+,22-,23-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,5R,6S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate?
tert-butyl N-[(3aR,5R,6S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate has a molecular weight of 536.81 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,5R,6S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate is sourced from PubChem (CID 123269109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).