[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-phenylmethoxy-3-[[(3R)-3-phenylmethoxypentanoyl]amino]oxan-4-yl] (3R)-3-phenylmethoxypentanoate

C80H109N2O22PSi — CID 59611706

About [(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-phenylmethoxy-3-[[(3R)-3-phenylmethoxypentanoyl]amino]oxan-4-yl] (3R)-3-phenylmethoxypentanoate

[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-phenylmethoxy-3-[[(3R)-3-phenylmethoxypentanoyl]amino]oxan-4-yl] (3R)-3-phenylmethoxypentanoate (PubChem CID 59611706) has the molecular formula C80H109N2O22PSi and a molecular weight of 1509.80 g/mol. Its IUPAC name is [(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-phenylmethoxy-3-[[(3R)-3-phenylmethoxypentanoyl]amino]oxan-4-yl] (3R)-3-phenylmethoxypentanoate.

Molecular Properties

• Compound Name: [(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-phenylmethoxy-3-[[(3R)-3-phenylmethoxypentanoyl]amino]oxan-4-yl] (3R)-3-phenylmethoxypentanoate
• PubChem CID: 59611706
• Molecular Formula: C80H109N2O22PSi
• Molecular Weight: 1509.80 g/mol
• Exact Mass: 1508.70
• IUPAC Name: [(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-phenylmethoxy-3-[[(3R)-3-phenylmethoxypentanoyl]amino]oxan-4-yl] (3R)-3-phenylmethoxypentanoate
• SMILES: CCC(=O)O[C@H](CC)CC(=O)NC1[C@H](OCC2OC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C[C@@H](CC)OCc3ccccc3)[C@@H](OC(=O)C[C@@H](CC)OCc3ccccc3)[C@H]2OCc2ccccc2)OC(COCc2ccccc2)[C@H](OP2(=O)OCc3ccccc3CO2)[C@@H]1OC(=O)C[C@@H](CC)OC(=O)CC
• InChI: InChI=1S/C80H109N2O22PSi/c1-12-60(91-47-55-34-24-19-25-35-55)42-66(83)82-73-76(101-70(87)44-61(13-2)92-48-56-36-26-20-27-37-56)74(93-49-57-38-28-21-29-39-57)65(100-79(73)104-106(10,11)80(7,8)9)53-94-78-72(81-67(84)43-62(14-3)97-68(85)16-5)77(102-71(88)45-63(15-4)98-69(86)17-6)75(64(99-78)52-90-46-54-32-22-18-23-33-54)103-105(89)95-50-58-40-30-31-41-59(58)51-96-105/h18-41,60-65,72-79H,12-17,42-53H2,1-11H3,(H,81,84)(H,82,83)/t60-,61-,62-,63-,64?,65?,72?,73?,74+,75+,76-,77-,78-,79?/m1/s1
• InChIKey: PRFABEKBQARSQO-FVOIZDBGSA-N
• XLogP: 13.33
• TPSA: 282.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 40
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1509.80
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-phenylmethoxy-3-[[(3R)-3-phenylmethoxypentanoyl]amino]oxan-4-yl] (3R)-3-phenylmethoxypentanoate?

The IUPAC name of [(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-phenylmethoxy-3-[[(3R)-3-phenylmethoxypentanoyl]amino]oxan-4-yl] (3R)-3-phenylmethoxypentanoate (CID 59611706) is [(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-phenylmethoxy-3-[[(3R)-3-phenylmethoxypentanoyl]amino]oxan-4-yl] (3R)-3-phenylmethoxypentanoate.

What is the SMILES notation for [(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-phenylmethoxy-3-[[(3R)-3-phenylmethoxypentanoyl]amino]oxan-4-yl] (3R)-3-phenylmethoxypentanoate?

The canonical SMILES for [(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-phenylmethoxy-3-[[(3R)-3-phenylmethoxypentanoyl]amino]oxan-4-yl] (3R)-3-phenylmethoxypentanoate is CCC(=O)O[C@H](CC)CC(=O)NC1[C@H](OCC2OC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C[C@@H](CC)OCc3ccccc3)[C@@H](OC(=O)C[C@@H](CC)OCc3ccccc3)[C@H]2OCc2ccccc2)OC(COCc2ccccc2)[C@H](OP2(=O)OCc3ccccc3CO2)[C@@H]1OC(=O)C[C@@H](CC)OC(=O)CC.

What is the InChIKey of [(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-phenylmethoxy-3-[[(3R)-3-phenylmethoxypentanoyl]amino]oxan-4-yl] (3R)-3-phenylmethoxypentanoate?

The InChIKey is PRFABEKBQARSQO-FVOIZDBGSA-N. The full InChI is InChI=1S/C80H109N2O22PSi/c1-12-60(91-47-55-34-24-19-25-35-55)42-66(83)82-73-76(101-70(87)44-61(13-2)92-48-56-36-26-20-27-37-56)74(93-49-57-38-28-21-29-39-57)65(100-79(73)104-106(10,11)80(7,8)9)53-94-78-72(81-67(84)43-62(14-3)97-68(85)16-5)77(102-71(88)45-63(15-4)98-69(86)17-6)75(64(99-78)52-90-46-54-32-22-18-23-33-54)103-105(89)95-50-58-40-30-31-41-59(58)51-96-105/h18-41,60-65,72-79H,12-17,42-53H2,1-11H3,(H,81,84)(H,82,83)/t60-,61-,62-,63-,64?,65?,72?,73?,74+,75+,76-,77-,78-,79?/m1/s1.

What are the key properties of [(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-phenylmethoxy-3-[[(3R)-3-phenylmethoxypentanoyl]amino]oxan-4-yl] (3R)-3-phenylmethoxypentanoate?

[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-phenylmethoxy-3-[[(3R)-3-phenylmethoxypentanoyl]amino]oxan-4-yl] (3R)-3-phenylmethoxypentanoate has a molecular weight of 1509.80 g/mol, XLogP of 13.33, 40 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,4R,5R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-phenylmethoxy-3-[[(3R)-3-phenylmethoxypentanoyl]amino]oxan-4-yl] (3R)-3-phenylmethoxypentanoate is sourced from PubChem (CID 59611706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).