2-[2-(phenylmethoxycarbonylaminomethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl methanesulfonate

C25H35N3O6SSi — CID 156752270

IUPAC2-[2-(phenylmethoxycarbonylaminomethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl methanesulfonate
SMILESC[Si](C)(C)CCOCn1c(CNC(=O)OCc2ccccc2)nc2ccc(CCOS(C)(=O)=O)cc21
InChIInChI=1S/C25H35N3O6SSi/c1-35(30,31)34-13-12-20-10-11-22-23(16-20)28(19-32-14-15-36(2,3)4)24(27-22)17-26-25(29)33-18-21-8-6-5-7-9-21/h5-11,16H,12-15,17-19H2,1-4H3,(H,26,29)
InChIKeyQFCMUXCWSMCKML-UHFFFAOYSA-N
MW533.72 g/mol
LogP4.29
Rot. Bonds13

About 2-[2-(phenylmethoxycarbonylaminomethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl methanesulfonate

2-[2-(phenylmethoxycarbonylaminomethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl methanesulfonate (PubChem CID 156752270) has the molecular formula C25H35N3O6SSi and a molecular weight of 533.72 g/mol. Its IUPAC name is 2-[2-(phenylmethoxycarbonylaminomethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-(phenylmethoxycarbonylaminomethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl methanesulfonate
PubChem CID156752270
Molecular FormulaC25H35N3O6SSi
Molecular Weight533.72 g/mol
Exact Mass533.20
IUPAC Name2-[2-(phenylmethoxycarbonylaminomethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl methanesulfonate
SMILESC[Si](C)(C)CCOCn1c(CNC(=O)OCc2ccccc2)nc2ccc(CCOS(C)(=O)=O)cc21
InChIInChI=1S/C25H35N3O6SSi/c1-35(30,31)34-13-12-20-10-11-22-23(16-20)28(19-32-14-15-36(2,3)4)24(27-22)17-26-25(29)33-18-21-8-6-5-7-9-21/h5-11,16H,12-15,17-19H2,1-4H3,(H,26,29)
InChIKeyQFCMUXCWSMCKML-UHFFFAOYSA-N
XLogP4.29
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.72
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[[5-(2-azidoethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]carbamate
CID 156752220
benzyl N-[[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl]-N-methylcarbamate
CID 66820472
methyl (2R)-3-[2-methyl-3-(2-trimethylsilylethylsulfonyl)benzimidazol-5-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 58864410
benzyl N-[(2S)-1-[(1-ethylbenzimidazol-2-yl)methylamino]-1-oxopropan-2-yl]carbamate
CID 18116769
2-trimethylsilylethyl 2-amino-6-(phenylmethoxycarbonylamino)hexanoate
CID 20626808
[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 141014757
(9-ethylcarbazol-3-yl)methyl N-benzylcarbamate
CID 143174353
benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate
CID 110784595
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]carbamate
CID 24807791
benzyl N-[2-(1-methylbenzimidazol-5-yl)ethyl]carbamate
CID 110791642
benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate
CID 71477342

Frequently Asked Questions

What is the IUPAC name of 2-[2-(phenylmethoxycarbonylaminomethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl methanesulfonate?
The IUPAC name of 2-[2-(phenylmethoxycarbonylaminomethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl methanesulfonate (CID 156752270) is 2-[2-(phenylmethoxycarbonylaminomethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-(phenylmethoxycarbonylaminomethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[2-(phenylmethoxycarbonylaminomethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl methanesulfonate is C[Si](C)(C)CCOCn1c(CNC(=O)OCc2ccccc2)nc2ccc(CCOS(C)(=O)=O)cc21.
What is the InChIKey of 2-[2-(phenylmethoxycarbonylaminomethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl methanesulfonate?
The InChIKey is QFCMUXCWSMCKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O6SSi/c1-35(30,31)34-13-12-20-10-11-22-23(16-20)28(19-32-14-15-36(2,3)4)24(27-22)17-26-25(29)33-18-21-8-6-5-7-9-21/h5-11,16H,12-15,17-19H2,1-4H3,(H,26,29).
What are the key properties of 2-[2-(phenylmethoxycarbonylaminomethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl methanesulfonate?
2-[2-(phenylmethoxycarbonylaminomethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl methanesulfonate has a molecular weight of 533.72 g/mol, XLogP of 4.29, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(phenylmethoxycarbonylaminomethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl methanesulfonate is sourced from PubChem (CID 156752270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).