methyl (2R,3S,4S)-3-acetamido-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate

C43H50N2O6Si — CID 57276034

IUPACmethyl (2R,3S,4S)-3-acetamido-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)OC)=C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1NC(C)=O
InChIInChI=1S/C43H50N2O6Si/c1-7-28-45(29-27-32-23-25-34(26-24-32)33-17-11-8-12-18-33)41(47)40-39(44-31(2)46)37(30-38(50-40)42(48)49-6)51-52(43(3,4)5,35-19-13-9-14-20-35)36-21-15-10-16-22-36/h8-26,30,37,39-40H,7,27-29H2,1-6H3,(H,44,46)/t37-,39+,40+/m0/s1
InChIKeyGONMEJCGFOBTPO-DIPARAHXSA-N
MW718.97 g/mol
LogP6.04
Rot. Bonds13

About methyl (2R,3S,4S)-3-acetamido-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3S,4S)-3-acetamido-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 57276034) has the molecular formula C43H50N2O6Si and a molecular weight of 718.97 g/mol. Its IUPAC name is methyl (2R,3S,4S)-3-acetamido-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S)-3-acetamido-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID57276034
Molecular FormulaC43H50N2O6Si
Molecular Weight718.97 g/mol
Exact Mass718.34
IUPAC Namemethyl (2R,3S,4S)-3-acetamido-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)OC)=C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1NC(C)=O
InChIInChI=1S/C43H50N2O6Si/c1-7-28-45(29-27-32-23-25-34(26-24-32)33-17-11-8-12-18-33)41(47)40-39(44-31(2)46)37(30-38(50-40)42(48)49-6)51-52(43(3,4)5,35-19-13-9-14-20-35)36-21-15-10-16-22-36/h8-26,30,37,39-40H,7,27-29H2,1-6H3,(H,44,46)/t37-,39+,40+/m0/s1
InChIKeyGONMEJCGFOBTPO-DIPARAHXSA-N
XLogP6.04
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.97
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,4S)-3-acetamido-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S)-3-acetamido-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3S,4S)-3-acetamido-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 57276034) is methyl (2R,3S,4S)-3-acetamido-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S)-3-acetamido-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3S,4S)-3-acetamido-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate is CCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)OC)=C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1NC(C)=O.
What is the InChIKey of methyl (2R,3S,4S)-3-acetamido-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is GONMEJCGFOBTPO-DIPARAHXSA-N. The full InChI is InChI=1S/C43H50N2O6Si/c1-7-28-45(29-27-32-23-25-34(26-24-32)33-17-11-8-12-18-33)41(47)40-39(44-31(2)46)37(30-38(50-40)42(48)49-6)51-52(43(3,4)5,35-19-13-9-14-20-35)36-21-15-10-16-22-36/h8-26,30,37,39-40H,7,27-29H2,1-6H3,(H,44,46)/t37-,39+,40+/m0/s1.
What are the key properties of methyl (2R,3S,4S)-3-acetamido-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3S,4S)-3-acetamido-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 718.97 g/mol, XLogP of 6.04, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S)-3-acetamido-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 57276034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).