tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]carbamate

C54H69N3O12 — CID 10581737

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]carbamate (PubChem CID 10581737) has the molecular formula C54H69N3O12 and a molecular weight of 952.16 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]carbamate
• PubChem CID: 10581737
• Molecular Formula: C54H69N3O12
• Molecular Weight: 952.16 g/mol
• Exact Mass: 951.49
• IUPAC Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]carbamate
• SMILES: CC(C)[C@H]1COC(=O)N1C(=O)[C@H](CC[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C54H69N3O12/c1-37(2)43-35-66-51(60)56(43)49(58)42(57(52(61)69-54(6,7)8)55-50(59)68-53(3,4)5)29-30-44-46(63-32-39-23-15-10-16-24-39)48(65-34-41-27-19-12-20-28-41)47(64-33-40-25-17-11-18-26-40)45(67-44)36-62-31-38-21-13-9-14-22-38/h9-28,37,42-48H,29-36H2,1-8H3,(H,55,59)/t42-,43+,44+,45+,46-,47-,48+/m0/s1
• InChIKey: PQWVSIMCUAGXTP-WROATHIVSA-N
• XLogP: 9.56
• TPSA: 160.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.16
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]carbamate (CID 10581737) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]carbamate is CC(C)[C@H]1COC(=O)N1C(=O)[C@H](CC[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]carbamate?

The InChIKey is PQWVSIMCUAGXTP-WROATHIVSA-N. The full InChI is InChI=1S/C54H69N3O12/c1-37(2)43-35-66-51(60)56(43)49(58)42(57(52(61)69-54(6,7)8)55-50(59)68-53(3,4)5)29-30-44-46(63-32-39-23-15-10-16-24-39)48(65-34-41-27-19-12-20-28-41)47(64-33-40-25-17-11-18-26-40)45(67-44)36-62-31-38-21-13-9-14-22-38/h9-28,37,42-48H,29-36H2,1-8H3,(H,55,59)/t42-,43+,44+,45+,46-,47-,48+/m0/s1.

What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]carbamate?

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]carbamate has a molecular weight of 952.16 g/mol, XLogP of 9.56, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 10581737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).