[(2S,4S,5S)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate;[(2S,4S,5S)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate

C112H172N6O36P2Si2 — CID 157315931

About [(2S,4S,5S)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate;[(2S,4S,5S)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate

[(2S,4S,5S)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate;[(2S,4S,5S)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate (PubChem CID 157315931) has the molecular formula C112H172N6O36P2Si2 and a molecular weight of 2296.73 g/mol. Its IUPAC name is [(2S,4S,5S)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate;[(2S,4S,5S)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate.

Molecular Properties

• Compound Name: [(2S,4S,5S)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate;[(2S,4S,5S)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate
• PubChem CID: 157315931
• Molecular Formula: C112H172N6O36P2Si2
• Molecular Weight: 2296.73 g/mol
• Exact Mass: 2295.08
• IUPAC Name: [(2S,4S,5S)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate;[(2S,4S,5S)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate
• SMILES: CCC(=O)O[C@H](CC)CC(=O)NC1[C@H](OCC2O[C@@H](O[Si](C)(C)C(C)(C)C)C(N)[C@@H](OC(=O)C[C@H](C)CC)[C@@H]2C)OC(COCc2ccccc2)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@@H]1OC(=O)C[C@@H](CC)OC(=O)CC.CCC(=O)O[C@H](CC)CC(=O)NC1[C@H](OCC2O[C@@H](O[Si](C)(C)C(C)(C)C)C(N=[N+]=[N-])[C@@H](OC(=O)C[C@H](C)CC)[C@@H]2C)OC(COCc2ccccc2)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@@H]1OC(=O)C[C@@H](CC)OC(=O)CC
• InChI: InChI=1S/C56H85N4O18PSi.C56H87N2O18PSi/c1-13-35(6)27-47(64)75-51-36(7)42(73-55(50(51)59-60-57)78-80(11,12)56(8,9)10)34-68-54-49(58-44(61)28-40(14-2)71-45(62)16-4)53(76-48(65)29-41(15-3)72-46(63)17-5)52(43(74-54)33-67-30-37-23-19-18-20-24-37)77-79(66)69-31-38-25-21-22-26-39(38)32-70-79;1-13-35(6)27-47(62)73-51-36(7)42(71-54(49(51)57)76-78(11,12)56(8,9)10)34-66-55-50(58-44(59)28-40(14-2)69-45(60)16-4)53(74-48(63)29-41(15-3)70-46(61)17-5)52(43(72-55)33-65-30-37-23-19-18-20-24-37)75-77(64)67-31-38-25-21-22-26-39(38)32-68-77/h18-26,35-36,40-43,49-55H,13-17,27-34H2,1-12H3,(H,58,61);18-26,35-36,40-43,49-55H,13-17,27-34,57H2,1-12H3,(H,58,59)/t35-,36-,40-,41-,42?,43?,49?,50?,51+,52-,53-,54-,55+;35-,36-,40-,41-,42?,43?,49?,50?,51+,52-,53-,54+,55-/m11/s1
• InChIKey: BDOZUFBQXWWREG-GBCSIBHQSA-N
• XLogP: 19.12
• TPSA: 525.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 38
• Rotatable Bonds: 55
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2296.73
LogP ≤ 5	19.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate;[(2S,4S,5S)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate?

The IUPAC name of [(2S,4S,5S)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate;[(2S,4S,5S)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate (CID 157315931) is [(2S,4S,5S)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate;[(2S,4S,5S)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate.

What is the SMILES notation for [(2S,4S,5S)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate;[(2S,4S,5S)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate?

The canonical SMILES for [(2S,4S,5S)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate;[(2S,4S,5S)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate is CCC(=O)O[C@H](CC)CC(=O)NC1[C@H](OCC2O[C@@H](O[Si](C)(C)C(C)(C)C)C(N)[C@@H](OC(=O)C[C@H](C)CC)[C@@H]2C)OC(COCc2ccccc2)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@@H]1OC(=O)C[C@@H](CC)OC(=O)CC.CCC(=O)O[C@H](CC)CC(=O)NC1[C@H](OCC2O[C@@H](O[Si](C)(C)C(C)(C)C)C(N=[N+]=[N-])[C@@H](OC(=O)C[C@H](C)CC)[C@@H]2C)OC(COCc2ccccc2)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@@H]1OC(=O)C[C@@H](CC)OC(=O)CC.

What is the InChIKey of [(2S,4S,5S)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate;[(2S,4S,5S)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate?

The InChIKey is BDOZUFBQXWWREG-GBCSIBHQSA-N. The full InChI is InChI=1S/C56H85N4O18PSi.C56H87N2O18PSi/c1-13-35(6)27-47(64)75-51-36(7)42(73-55(50(51)59-60-57)78-80(11,12)56(8,9)10)34-68-54-49(58-44(61)28-40(14-2)71-45(62)16-4)53(76-48(65)29-41(15-3)72-46(63)17-5)52(43(74-54)33-67-30-37-23-19-18-20-24-37)77-79(66)69-31-38-25-21-22-26-39(38)32-70-79;1-13-35(6)27-47(62)73-51-36(7)42(71-54(49(51)57)76-78(11,12)56(8,9)10)34-66-55-50(58-44(59)28-40(14-2)69-45(60)16-4)53(74-48(63)29-41(15-3)70-46(61)17-5)52(43(72-55)33-65-30-37-23-19-18-20-24-37)75-77(64)67-31-38-25-21-22-26-39(38)32-68-77/h18-26,35-36,40-43,49-55H,13-17,27-34H2,1-12H3,(H,58,61);18-26,35-36,40-43,49-55H,13-17,27-34,57H2,1-12H3,(H,58,59)/t35-,36-,40-,41-,42?,43?,49?,50?,51+,52-,53-,54-,55+;35-,36-,40-,41-,42?,43?,49?,50?,51+,52-,53-,54+,55-/m11/s1.

What are the key properties of [(2S,4S,5S)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate;[(2S,4S,5S)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate?

[(2S,4S,5S)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate;[(2S,4S,5S)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate has a molecular weight of 2296.73 g/mol, XLogP of 19.12, 55 rotatable bonds, 3 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5S)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate;[(2S,4S,5S)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[[(2R,4R,5S)-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]oxan-4-yl] (3R)-3-methylpentanoate is sourced from PubChem (CID 157315931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).