tert-butyl N-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]propyl]carbamate

C33H52N4O5Si — CID 164851405

IUPACtert-butyl N-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]propyl]carbamate
SMILES[2H]COC1CCC(n2c([C@H](CCO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIInChI=1S/C33H52N4O5Si/c1-21-29(22(2)42-36-21)23-12-17-28-27(20-23)34-30(37(28)24-13-15-25(39-9)16-14-24)26(35-31(38)41-32(3,4)5)18-19-40-43(10,11)33(6,7)8/h12,17,20,24-26H,13-16,18-19H2,1-11H3,(H,35,38)/t24?,25?,26-/m0/s1/i9D
InChIKeyNOHHHJLSGGXSCU-VTZJLYQNSA-N
MW613.89 g/mol
LogP8.42
Rot. Bonds10

About tert-butyl N-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]propyl]carbamate

tert-butyl N-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]propyl]carbamate (PubChem CID 164851405) has the molecular formula C33H52N4O5Si and a molecular weight of 613.89 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]propyl]carbamate
PubChem CID164851405
Molecular FormulaC33H52N4O5Si
Molecular Weight613.89 g/mol
Exact Mass613.38
IUPAC Nametert-butyl N-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]propyl]carbamate
SMILES[2H]COC1CCC(n2c([C@H](CCO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIInChI=1S/C33H52N4O5Si/c1-21-29(22(2)42-36-21)23-12-17-28-27(20-23)34-30(37(28)24-13-15-25(39-9)16-14-24)26(35-31(38)41-32(3,4)5)18-19-40-43(10,11)33(6,7)8/h12,17,20,24-26H,13-16,18-19H2,1-11H3,(H,35,38)/t24?,25?,26-/m0/s1/i9D
InChIKeyNOHHHJLSGGXSCU-VTZJLYQNSA-N
XLogP8.42
TPSA100.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.89
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]propyl]carbamate (CID 164851405) is tert-butyl N-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]propyl]carbamate is [2H]COC1CCC(n2c([C@H](CCO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C)nc3cc(-c4c(C)noc4C)ccc32)CC1.
What is the InChIKey of tert-butyl N-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]propyl]carbamate?
The InChIKey is NOHHHJLSGGXSCU-VTZJLYQNSA-N. The full InChI is InChI=1S/C33H52N4O5Si/c1-21-29(22(2)42-36-21)23-12-17-28-27(20-23)34-30(37(28)24-13-15-25(39-9)16-14-24)26(35-31(38)41-32(3,4)5)18-19-40-43(10,11)33(6,7)8/h12,17,20,24-26H,13-16,18-19H2,1-11H3,(H,35,38)/t24?,25?,26-/m0/s1/i9D.
What are the key properties of tert-butyl N-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]propyl]carbamate?
tert-butyl N-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]propyl]carbamate has a molecular weight of 613.89 g/mol, XLogP of 8.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[1-[4-(deuteriomethoxy)cyclohexyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]propyl]carbamate is sourced from PubChem (CID 164851405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).