4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoic acid

C39H54N2O6Si — CID 67098080

IUPAC4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoic acid
SMILESCC(C)(C)OC(=O)N(CCc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1)C[C@H](O[Si](C)(C)C(C)(C)C)c1cccnc1
InChIInChI=1S/C39H54N2O6Si/c1-38(2,3)46-37(44)41(27-35(31-13-12-23-40-26-31)47-48(7,8)39(4,5)6)24-22-28-16-18-29(19-17-28)30-20-21-33(36(42)43)34(25-30)45-32-14-10-9-11-15-32/h12-13,16-21,23,25-26,32,35H,9-11,14-15,22,24,27H2,1-8H3,(H,42,43)/t35-/m0/s1
InChIKeyMJXCXPOTURWHTI-DHUJRADRSA-N
MW674.96 g/mol
LogP9.70
Rot. Bonds12

About 4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoic acid

4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoic acid (PubChem CID 67098080) has the molecular formula C39H54N2O6Si and a molecular weight of 674.96 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoic acid
PubChem CID67098080
Molecular FormulaC39H54N2O6Si
Molecular Weight674.96 g/mol
Exact Mass674.38
IUPAC Name4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoic acid
SMILESCC(C)(C)OC(=O)N(CCc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1)C[C@H](O[Si](C)(C)C(C)(C)C)c1cccnc1
InChIInChI=1S/C39H54N2O6Si/c1-38(2,3)46-37(44)41(27-35(31-13-12-23-40-26-31)47-48(7,8)39(4,5)6)24-22-28-16-18-29(19-17-28)30-20-21-33(36(42)43)34(25-30)45-32-14-10-9-11-15-32/h12-13,16-21,23,25-26,32,35H,9-11,14-15,22,24,27H2,1-8H3,(H,42,43)/t35-/m0/s1
InChIKeyMJXCXPOTURWHTI-DHUJRADRSA-N
XLogP9.70
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.96
LogP ≤ 59.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoic acid?
The IUPAC name of 4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoic acid (CID 67098080) is 4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoic acid?
The canonical SMILES for 4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoic acid is CC(C)(C)OC(=O)N(CCc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1)C[C@H](O[Si](C)(C)C(C)(C)C)c1cccnc1.
What is the InChIKey of 4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoic acid?
The InChIKey is MJXCXPOTURWHTI-DHUJRADRSA-N. The full InChI is InChI=1S/C39H54N2O6Si/c1-38(2,3)46-37(44)41(27-35(31-13-12-23-40-26-31)47-48(7,8)39(4,5)6)24-22-28-16-18-29(19-17-28)30-20-21-33(36(42)43)34(25-30)45-32-14-10-9-11-15-32/h12-13,16-21,23,25-26,32,35H,9-11,14-15,22,24,27H2,1-8H3,(H,42,43)/t35-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoic acid?
4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoic acid has a molecular weight of 674.96 g/mol, XLogP of 9.70, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoic acid is sourced from PubChem (CID 67098080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).