methyl (2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-2-[(S)-(4-methoxyphenyl)-[4-[[(4-methoxyphenyl)methylideneamino]methyl]anilino]methyl]pentanoate

C41H51FN2O5Si — CID 68992910

IUPACmethyl (2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-2-[(S)-(4-methoxyphenyl)-[4-[[(4-methoxyphenyl)methylideneamino]methyl]anilino]methyl]pentanoate
SMILESCOC(=O)[C@H](CC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(F)cc1)[C@H](Nc1ccc(C/N=C/c2ccc(OC)cc2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C41H51FN2O5Si/c1-41(2,3)50(7,8)49-38(31-13-17-33(42)18-14-31)26-25-37(40(45)48-6)39(32-15-23-36(47-5)24-16-32)44-34-19-9-29(10-20-34)27-43-28-30-11-21-35(46-4)22-12-30/h9-24,28,37-39,44H,25-27H2,1-8H3/b43-28+/t37-,38+,39-/m1/s1
InChIKeyZINRSNKEHVOXRU-BAKKUDJLSA-N
MW698.95 g/mol
LogP9.95
Rot. Bonds16

About methyl (2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-2-[(S)-(4-methoxyphenyl)-[4-[[(4-methoxyphenyl)methylideneamino]methyl]anilino]methyl]pentanoate

methyl (2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-2-[(S)-(4-methoxyphenyl)-[4-[[(4-methoxyphenyl)methylideneamino]methyl]anilino]methyl]pentanoate (PubChem CID 68992910) has the molecular formula C41H51FN2O5Si and a molecular weight of 698.95 g/mol. Its IUPAC name is methyl (2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-2-[(S)-(4-methoxyphenyl)-[4-[[(4-methoxyphenyl)methylideneamino]methyl]anilino]methyl]pentanoate.

Molecular Properties

Compound Namemethyl (2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-2-[(S)-(4-methoxyphenyl)-[4-[[(4-methoxyphenyl)methylideneamino]methyl]anilino]methyl]pentanoate
PubChem CID68992910
Molecular FormulaC41H51FN2O5Si
Molecular Weight698.95 g/mol
Exact Mass698.36
IUPAC Namemethyl (2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-2-[(S)-(4-methoxyphenyl)-[4-[[(4-methoxyphenyl)methylideneamino]methyl]anilino]methyl]pentanoate
SMILESCOC(=O)[C@H](CC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(F)cc1)[C@H](Nc1ccc(C/N=C/c2ccc(OC)cc2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C41H51FN2O5Si/c1-41(2,3)50(7,8)49-38(31-13-17-33(42)18-14-31)26-25-37(40(45)48-6)39(32-15-23-36(47-5)24-16-32)44-34-19-9-29(10-20-34)27-43-28-30-11-21-35(46-4)22-12-30/h9-24,28,37-39,44H,25-27H2,1-8H3/b43-28+/t37-,38+,39-/m1/s1
InChIKeyZINRSNKEHVOXRU-BAKKUDJLSA-N
XLogP9.95
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.95
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-2-[(S)-(4-methoxyphenyl)-[4-[[(4-methoxyphenyl)methylideneamino]methyl]anilino]methyl]pentanoate?
The IUPAC name of methyl (2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-2-[(S)-(4-methoxyphenyl)-[4-[[(4-methoxyphenyl)methylideneamino]methyl]anilino]methyl]pentanoate (CID 68992910) is methyl (2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-2-[(S)-(4-methoxyphenyl)-[4-[[(4-methoxyphenyl)methylideneamino]methyl]anilino]methyl]pentanoate.
What is the SMILES notation for methyl (2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-2-[(S)-(4-methoxyphenyl)-[4-[[(4-methoxyphenyl)methylideneamino]methyl]anilino]methyl]pentanoate?
The canonical SMILES for methyl (2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-2-[(S)-(4-methoxyphenyl)-[4-[[(4-methoxyphenyl)methylideneamino]methyl]anilino]methyl]pentanoate is COC(=O)[C@H](CC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(F)cc1)[C@H](Nc1ccc(C/N=C/c2ccc(OC)cc2)cc1)c1ccc(OC)cc1.
What is the InChIKey of methyl (2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-2-[(S)-(4-methoxyphenyl)-[4-[[(4-methoxyphenyl)methylideneamino]methyl]anilino]methyl]pentanoate?
The InChIKey is ZINRSNKEHVOXRU-BAKKUDJLSA-N. The full InChI is InChI=1S/C41H51FN2O5Si/c1-41(2,3)50(7,8)49-38(31-13-17-33(42)18-14-31)26-25-37(40(45)48-6)39(32-15-23-36(47-5)24-16-32)44-34-19-9-29(10-20-34)27-43-28-30-11-21-35(46-4)22-12-30/h9-24,28,37-39,44H,25-27H2,1-8H3/b43-28+/t37-,38+,39-/m1/s1.
What are the key properties of methyl (2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-2-[(S)-(4-methoxyphenyl)-[4-[[(4-methoxyphenyl)methylideneamino]methyl]anilino]methyl]pentanoate?
methyl (2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-2-[(S)-(4-methoxyphenyl)-[4-[[(4-methoxyphenyl)methylideneamino]methyl]anilino]methyl]pentanoate has a molecular weight of 698.95 g/mol, XLogP of 9.95, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-2-[(S)-(4-methoxyphenyl)-[4-[[(4-methoxyphenyl)methylideneamino]methyl]anilino]methyl]pentanoate is sourced from PubChem (CID 68992910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).