2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyamino]-4-hexylisoindole-1,3-dione

C44H46N4O10 — CID 57118170

About 2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyamino]-4-hexylisoindole-1,3-dione

2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyamino]-4-hexylisoindole-1,3-dione (PubChem CID 57118170) has the molecular formula C44H46N4O10 and a molecular weight of 790.87 g/mol. Its IUPAC name is 2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyamino]-4-hexylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyamino]-4-hexylisoindole-1,3-dione
• PubChem CID: 57118170
• Molecular Formula: C44H46N4O10
• Molecular Weight: 790.87 g/mol
• Exact Mass: 790.32
• IUPAC Name: 2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyamino]-4-hexylisoindole-1,3-dione
• SMILES: CCCCCCc1cccc2c1C(=O)N(NO[C@@H]1[C@H](O)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O[C@H]1n1ccc(=O)[nH]c1=O)C2=O
• InChI: InChI=1S/C44H46N4O10/c1-4-5-6-8-12-28-13-11-16-34-37(28)41(52)48(40(34)51)46-58-39-38(50)35(57-42(39)47-26-25-36(49)45-43(47)53)27-56-44(29-14-9-7-10-15-29,30-17-21-32(54-2)22-18-30)31-19-23-33(55-3)24-20-31/h7,9-11,13-26,35,38-39,42,46,50H,4-6,8,12,27H2,1-3H3,(H,45,49,53)/t35-,38-,39-,42-/m1/s1
• InChIKey: FCNFFMMHPXDKCS-AEGBRLROSA-N
• XLogP: 5.04
• TPSA: 170.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.87
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyamino]-4-hexylisoindole-1,3-dione?

The IUPAC name of 2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyamino]-4-hexylisoindole-1,3-dione (CID 57118170) is 2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyamino]-4-hexylisoindole-1,3-dione.

What is the SMILES notation for 2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyamino]-4-hexylisoindole-1,3-dione?

The canonical SMILES for 2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyamino]-4-hexylisoindole-1,3-dione is CCCCCCc1cccc2c1C(=O)N(NO[C@@H]1[C@H](O)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O[C@H]1n1ccc(=O)[nH]c1=O)C2=O.

What is the InChIKey of 2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyamino]-4-hexylisoindole-1,3-dione?

The InChIKey is FCNFFMMHPXDKCS-AEGBRLROSA-N. The full InChI is InChI=1S/C44H46N4O10/c1-4-5-6-8-12-28-13-11-16-34-37(28)41(52)48(40(34)51)46-58-39-38(50)35(57-42(39)47-26-25-36(49)45-43(47)53)27-56-44(29-14-9-7-10-15-29,30-17-21-32(54-2)22-18-30)31-19-23-33(55-3)24-20-31/h7,9-11,13-26,35,38-39,42,46,50H,4-6,8,12,27H2,1-3H3,(H,45,49,53)/t35-,38-,39-,42-/m1/s1.

What are the key properties of 2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyamino]-4-hexylisoindole-1,3-dione?

2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyamino]-4-hexylisoindole-1,3-dione has a molecular weight of 790.87 g/mol, XLogP of 5.04, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyamino]-4-hexylisoindole-1,3-dione is sourced from PubChem (CID 57118170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).