tert-butyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C56H73N3O15 — CID 11457430

About tert-butyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 11457430) has the molecular formula C56H73N3O15 and a molecular weight of 1028.21 g/mol. Its IUPAC name is tert-butyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 11457430
• Molecular Formula: C56H73N3O15
• Molecular Weight: 1028.21 g/mol
• Exact Mass: 1027.50
• IUPAC Name: tert-butyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC(=O)N[C@H]1[C@@H](OC[C@H]2O[C@H](OC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@H](NC(C)=O)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)O[C@H](CO)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C56H73N3O15/c1-36(61)57-45-49(67-32-40-25-17-11-18-26-40)47(65-30-38-21-13-9-14-22-38)43(29-60)71-53(45)70-35-44-48(66-31-39-23-15-10-16-24-39)50(68-33-41-27-19-12-20-28-41)46(58-37(2)62)52(72-44)69-34-42(51(63)73-55(3,4)5)59-54(64)74-56(6,7)8/h9-28,42-50,52-53,60H,29-35H2,1-8H3,(H,57,61)(H,58,62)(H,59,64)/t42-,43+,44+,45+,46+,47-,48-,49+,50+,52-,53-/m0/s1
• InChIKey: VFOROAZKIJFZJD-XIJODTHXSA-N
• XLogP: 6.05
• TPSA: 216.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.21
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of tert-butyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 11457430) is tert-butyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for tert-butyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for tert-butyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(=O)N[C@H]1[C@@H](OC[C@H]2O[C@H](OC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@H](NC(C)=O)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)O[C@H](CO)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of tert-butyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is VFOROAZKIJFZJD-XIJODTHXSA-N. The full InChI is InChI=1S/C56H73N3O15/c1-36(61)57-45-49(67-32-40-25-17-11-18-26-40)47(65-30-38-21-13-9-14-22-38)43(29-60)71-53(45)70-35-44-48(66-31-39-23-15-10-16-24-39)50(68-33-41-27-19-12-20-28-41)46(58-37(2)62)52(72-44)69-34-42(51(63)73-55(3,4)5)59-54(64)74-56(6,7)8/h9-28,42-50,52-53,60H,29-35H2,1-8H3,(H,57,61)(H,58,62)(H,59,64)/t42-,43+,44+,45+,46+,47-,48-,49+,50+,52-,53-/m0/s1.

What are the key properties of tert-butyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

tert-butyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 1028.21 g/mol, XLogP of 6.05, 23 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 11457430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).