(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-(2-methoxyethoxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid

C40H57NO8Si — CID 22876413

About (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-(2-methoxyethoxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid

(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-(2-methoxyethoxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid (PubChem CID 22876413) has the molecular formula C40H57NO8Si and a molecular weight of 707.98 g/mol. Its IUPAC name is (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-(2-methoxyethoxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid.

Molecular Properties

• Compound Name: (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-(2-methoxyethoxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid
• PubChem CID: 22876413
• Molecular Formula: C40H57NO8Si
• Molecular Weight: 707.98 g/mol
• Exact Mass: 707.39
• IUPAC Name: (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-(2-methoxyethoxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid
• SMILES: COCCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](C[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)O[Si](C)(C)C(C)(C)C)cc1
• InChI: InChI=1S/C40H57NO8Si/c1-39(2,3)48-38(44)41-35(26-30-17-19-33(20-18-30)46-24-23-45-7)36(49-50(8,9)40(4,5)6)27-32(37(42)43)25-29-15-21-34(22-16-29)47-28-31-13-11-10-12-14-31/h10-22,32,35-36H,23-28H2,1-9H3,(H,41,44)(H,42,43)/t32-,35+,36+/m1/s1
• InChIKey: WIBZBOIAIPZLFB-GRGGVALCSA-N
• XLogP: 8.45
• TPSA: 112.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.98
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-(2-methoxyethoxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid?

The IUPAC name of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-(2-methoxyethoxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid (CID 22876413) is (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-(2-methoxyethoxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid.

What is the SMILES notation for (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-(2-methoxyethoxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid?

The canonical SMILES for (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-(2-methoxyethoxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid is COCCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](C[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)O[Si](C)(C)C(C)(C)C)cc1.

What is the InChIKey of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-(2-methoxyethoxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid?

The InChIKey is WIBZBOIAIPZLFB-GRGGVALCSA-N. The full InChI is InChI=1S/C40H57NO8Si/c1-39(2,3)48-38(44)41-35(26-30-17-19-33(20-18-30)46-24-23-45-7)36(49-50(8,9)40(4,5)6)27-32(37(42)43)25-29-15-21-34(22-16-29)47-28-31-13-11-10-12-14-31/h10-22,32,35-36H,23-28H2,1-9H3,(H,41,44)(H,42,43)/t32-,35+,36+/m1/s1.

What are the key properties of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-(2-methoxyethoxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid?

(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-(2-methoxyethoxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid has a molecular weight of 707.98 g/mol, XLogP of 8.45, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-(2-methoxyethoxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid is sourced from PubChem (CID 22876413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).