2,2,2-trifluoroethyl (2S,9S,10S,11R,14S)-10,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,2-dimethylbenzimidazol-5-yl)-9,11,13,13-tetramethyl-12,16-dioxo-1-oxa-5-azacyclohexadecane-5-carboxylate

C42H70F3N3O7Si2 — CID 69380989

IUPAC2,2,2-trifluoroethyl (2S,9S,10S,11R,14S)-10,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,2-dimethylbenzimidazol-5-yl)-9,11,13,13-tetramethyl-12,16-dioxo-1-oxa-5-azacyclohexadecane-5-carboxylate
SMILESCc1nc2cc([C@@H]3CCN(C(=O)OCC(F)(F)F)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)ccc2n1C
InChIInChI=1S/C42H70F3N3O7Si2/c1-27-18-17-22-48(38(51)52-26-42(43,44)45)23-21-33(30-19-20-32-31(24-30)46-29(3)47(32)12)53-35(49)25-34(54-56(13,14)39(4,5)6)41(10,11)37(50)28(2)36(27)55-57(15,16)40(7,8)9/h19-20,24,27-28,33-34,36H,17-18,21-23,25-26H2,1-16H3/t27-,28+,33-,34-,36-/m0/s1
InChIKeyMHYXXHVCZKRLCU-ACADXWLJSA-N
MW842.20 g/mol
LogP10.69
Rot. Bonds6

About 2,2,2-trifluoroethyl (2S,9S,10S,11R,14S)-10,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,2-dimethylbenzimidazol-5-yl)-9,11,13,13-tetramethyl-12,16-dioxo-1-oxa-5-azacyclohexadecane-5-carboxylate

2,2,2-trifluoroethyl (2S,9S,10S,11R,14S)-10,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,2-dimethylbenzimidazol-5-yl)-9,11,13,13-tetramethyl-12,16-dioxo-1-oxa-5-azacyclohexadecane-5-carboxylate (PubChem CID 69380989) has the molecular formula C42H70F3N3O7Si2 and a molecular weight of 842.20 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2S,9S,10S,11R,14S)-10,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,2-dimethylbenzimidazol-5-yl)-9,11,13,13-tetramethyl-12,16-dioxo-1-oxa-5-azacyclohexadecane-5-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2S,9S,10S,11R,14S)-10,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,2-dimethylbenzimidazol-5-yl)-9,11,13,13-tetramethyl-12,16-dioxo-1-oxa-5-azacyclohexadecane-5-carboxylate
PubChem CID69380989
Molecular FormulaC42H70F3N3O7Si2
Molecular Weight842.20 g/mol
Exact Mass841.47
IUPAC Name2,2,2-trifluoroethyl (2S,9S,10S,11R,14S)-10,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,2-dimethylbenzimidazol-5-yl)-9,11,13,13-tetramethyl-12,16-dioxo-1-oxa-5-azacyclohexadecane-5-carboxylate
SMILESCc1nc2cc([C@@H]3CCN(C(=O)OCC(F)(F)F)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)ccc2n1C
InChIInChI=1S/C42H70F3N3O7Si2/c1-27-18-17-22-48(38(51)52-26-42(43,44)45)23-21-33(30-19-20-32-31(24-30)46-29(3)47(32)12)53-35(49)25-34(54-56(13,14)39(4,5)6)41(10,11)37(50)28(2)36(27)55-57(15,16)40(7,8)9/h19-20,24,27-28,33-34,36H,17-18,21-23,25-26H2,1-16H3/t27-,28+,33-,34-,36-/m0/s1
InChIKeyMHYXXHVCZKRLCU-ACADXWLJSA-N
XLogP10.69
TPSA109.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.20
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl (2S,9S,10S,11R,14S)-10,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,2-dimethylbenzimidazol-5-yl)-9,11,13,13-tetramethyl-12,16-dioxo-1-oxa-5-azacyclohexadecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2S,9S,10S,11R,14S)-10,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,2-dimethylbenzimidazol-5-yl)-9,11,13,13-tetramethyl-12,16-dioxo-1-oxa-5-azacyclohexadecane-5-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (2S,9S,10S,11R,14S)-10,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,2-dimethylbenzimidazol-5-yl)-9,11,13,13-tetramethyl-12,16-dioxo-1-oxa-5-azacyclohexadecane-5-carboxylate (CID 69380989) is 2,2,2-trifluoroethyl (2S,9S,10S,11R,14S)-10,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,2-dimethylbenzimidazol-5-yl)-9,11,13,13-tetramethyl-12,16-dioxo-1-oxa-5-azacyclohexadecane-5-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2S,9S,10S,11R,14S)-10,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,2-dimethylbenzimidazol-5-yl)-9,11,13,13-tetramethyl-12,16-dioxo-1-oxa-5-azacyclohexadecane-5-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (2S,9S,10S,11R,14S)-10,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,2-dimethylbenzimidazol-5-yl)-9,11,13,13-tetramethyl-12,16-dioxo-1-oxa-5-azacyclohexadecane-5-carboxylate is Cc1nc2cc([C@@H]3CCN(C(=O)OCC(F)(F)F)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)ccc2n1C.
What is the InChIKey of 2,2,2-trifluoroethyl (2S,9S,10S,11R,14S)-10,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,2-dimethylbenzimidazol-5-yl)-9,11,13,13-tetramethyl-12,16-dioxo-1-oxa-5-azacyclohexadecane-5-carboxylate?
The InChIKey is MHYXXHVCZKRLCU-ACADXWLJSA-N. The full InChI is InChI=1S/C42H70F3N3O7Si2/c1-27-18-17-22-48(38(51)52-26-42(43,44)45)23-21-33(30-19-20-32-31(24-30)46-29(3)47(32)12)53-35(49)25-34(54-56(13,14)39(4,5)6)41(10,11)37(50)28(2)36(27)55-57(15,16)40(7,8)9/h19-20,24,27-28,33-34,36H,17-18,21-23,25-26H2,1-16H3/t27-,28+,33-,34-,36-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2S,9S,10S,11R,14S)-10,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,2-dimethylbenzimidazol-5-yl)-9,11,13,13-tetramethyl-12,16-dioxo-1-oxa-5-azacyclohexadecane-5-carboxylate?
2,2,2-trifluoroethyl (2S,9S,10S,11R,14S)-10,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,2-dimethylbenzimidazol-5-yl)-9,11,13,13-tetramethyl-12,16-dioxo-1-oxa-5-azacyclohexadecane-5-carboxylate has a molecular weight of 842.20 g/mol, XLogP of 10.69, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2S,9S,10S,11R,14S)-10,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,2-dimethylbenzimidazol-5-yl)-9,11,13,13-tetramethyl-12,16-dioxo-1-oxa-5-azacyclohexadecane-5-carboxylate is sourced from PubChem (CID 69380989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).