[2-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(2-methoxy-3-nitrophenyl)ethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] acetate

C37H42N2O8Si — CID 5461231

IUPAC[2-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(2-methoxy-3-nitrophenyl)ethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] acetate
SMILESCOc1ccc(CN(C(=O)COC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cccc([N+](=O)[O-])c2OC)cc1
InChIInChI=1S/C37H42N2O8Si/c1-27(40)46-26-35(41)38(24-28-20-22-29(44-5)23-21-28)34(32-18-13-19-33(39(42)43)36(32)45-6)25-47-48(37(2,3)4,30-14-9-7-10-15-30)31-16-11-8-12-17-31/h7-23,34H,24-26H2,1-6H3/t34-/m0/s1
InChIKeyVUNJIYSJPCQZTA-UMSFTDKQSA-N
MW670.84 g/mol
LogP5.82
Rot. Bonds14

About [2-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(2-methoxy-3-nitrophenyl)ethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] acetate

[2-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(2-methoxy-3-nitrophenyl)ethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] acetate (PubChem CID 5461231) has the molecular formula C37H42N2O8Si and a molecular weight of 670.84 g/mol. Its IUPAC name is [2-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(2-methoxy-3-nitrophenyl)ethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(2-methoxy-3-nitrophenyl)ethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] acetate
PubChem CID5461231
Molecular FormulaC37H42N2O8Si
Molecular Weight670.84 g/mol
Exact Mass670.27
IUPAC Name[2-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(2-methoxy-3-nitrophenyl)ethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] acetate
SMILESCOc1ccc(CN(C(=O)COC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cccc([N+](=O)[O-])c2OC)cc1
InChIInChI=1S/C37H42N2O8Si/c1-27(40)46-26-35(41)38(24-28-20-22-29(44-5)23-21-28)34(32-18-13-19-33(39(42)43)36(32)45-6)25-47-48(37(2,3)4,30-14-9-7-10-15-30)31-16-11-8-12-17-31/h7-23,34H,24-26H2,1-6H3/t34-/m0/s1
InChIKeyVUNJIYSJPCQZTA-UMSFTDKQSA-N
XLogP5.82
TPSA117.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.84
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(2-methoxy-3-nitrophenyl)ethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] acetate?
The IUPAC name of [2-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(2-methoxy-3-nitrophenyl)ethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] acetate (CID 5461231) is [2-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(2-methoxy-3-nitrophenyl)ethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(2-methoxy-3-nitrophenyl)ethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(2-methoxy-3-nitrophenyl)ethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] acetate is COc1ccc(CN(C(=O)COC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cccc([N+](=O)[O-])c2OC)cc1.
What is the InChIKey of [2-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(2-methoxy-3-nitrophenyl)ethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] acetate?
The InChIKey is VUNJIYSJPCQZTA-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H42N2O8Si/c1-27(40)46-26-35(41)38(24-28-20-22-29(44-5)23-21-28)34(32-18-13-19-33(39(42)43)36(32)45-6)25-47-48(37(2,3)4,30-14-9-7-10-15-30)31-16-11-8-12-17-31/h7-23,34H,24-26H2,1-6H3/t34-/m0/s1.
What are the key properties of [2-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(2-methoxy-3-nitrophenyl)ethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] acetate?
[2-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(2-methoxy-3-nitrophenyl)ethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] acetate has a molecular weight of 670.84 g/mol, XLogP of 5.82, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(2-methoxy-3-nitrophenyl)ethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 5461231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).