[(2S)-1,4-dioxo-1-phenylmethoxy-4-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]butan-2-yl]carbamoyl benzoate

C53H52N2O11 — CID 100976746

About [(2S)-1,4-dioxo-1-phenylmethoxy-4-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]butan-2-yl]carbamoyl benzoate

[(2S)-1,4-dioxo-1-phenylmethoxy-4-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]butan-2-yl]carbamoyl benzoate (PubChem CID 100976746) has the molecular formula C53H52N2O11 and a molecular weight of 893.00 g/mol. Its IUPAC name is [(2S)-1,4-dioxo-1-phenylmethoxy-4-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]butan-2-yl]carbamoyl benzoate.

Molecular Properties

• Compound Name: [(2S)-1,4-dioxo-1-phenylmethoxy-4-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]butan-2-yl]carbamoyl benzoate
• PubChem CID: 100976746
• Molecular Formula: C53H52N2O11
• Molecular Weight: 893.00 g/mol
• Exact Mass: 892.36
• IUPAC Name: [(2S)-1,4-dioxo-1-phenylmethoxy-4-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]butan-2-yl]carbamoyl benzoate
• SMILES: O=C(C[C@H](NC(=O)OC(=O)c1ccccc1)C(=O)OCc1ccccc1)N[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C53H52N2O11/c56-46(31-44(52(58)64-36-42-27-15-5-16-28-42)54-53(59)66-51(57)43-29-17-6-18-30-43)55-50-49(63-35-41-25-13-4-14-26-41)48(62-34-40-23-11-3-12-24-40)47(61-33-39-21-9-2-10-22-39)45(65-50)37-60-32-38-19-7-1-8-20-38/h1-30,44-45,47-50H,31-37H2,(H,54,59)(H,55,56)/t44-,45+,47+,48-,49+,50+/m0/s1
• InChIKey: ZSRVIWBYZRYUGT-DKQVNBCKSA-N
• XLogP: 7.87
• TPSA: 156.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.00
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,4-dioxo-1-phenylmethoxy-4-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]butan-2-yl]carbamoyl benzoate?

The IUPAC name of [(2S)-1,4-dioxo-1-phenylmethoxy-4-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]butan-2-yl]carbamoyl benzoate (CID 100976746) is [(2S)-1,4-dioxo-1-phenylmethoxy-4-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]butan-2-yl]carbamoyl benzoate.

What is the SMILES notation for [(2S)-1,4-dioxo-1-phenylmethoxy-4-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]butan-2-yl]carbamoyl benzoate?

The canonical SMILES for [(2S)-1,4-dioxo-1-phenylmethoxy-4-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]butan-2-yl]carbamoyl benzoate is O=C(C[C@H](NC(=O)OC(=O)c1ccccc1)C(=O)OCc1ccccc1)N[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of [(2S)-1,4-dioxo-1-phenylmethoxy-4-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]butan-2-yl]carbamoyl benzoate?

The InChIKey is ZSRVIWBYZRYUGT-DKQVNBCKSA-N. The full InChI is InChI=1S/C53H52N2O11/c56-46(31-44(52(58)64-36-42-27-15-5-16-28-42)54-53(59)66-51(57)43-29-17-6-18-30-43)55-50-49(63-35-41-25-13-4-14-26-41)48(62-34-40-23-11-3-12-24-40)47(61-33-39-21-9-2-10-22-39)45(65-50)37-60-32-38-19-7-1-8-20-38/h1-30,44-45,47-50H,31-37H2,(H,54,59)(H,55,56)/t44-,45+,47+,48-,49+,50+/m0/s1.

What are the key properties of [(2S)-1,4-dioxo-1-phenylmethoxy-4-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]butan-2-yl]carbamoyl benzoate?

[(2S)-1,4-dioxo-1-phenylmethoxy-4-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]butan-2-yl]carbamoyl benzoate has a molecular weight of 893.00 g/mol, XLogP of 7.87, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1,4-dioxo-1-phenylmethoxy-4-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]butan-2-yl]carbamoyl benzoate is sourced from PubChem (CID 100976746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).