[[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C27H34ClF3N3O13P — CID 165399083

About [[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 165399083) has the molecular formula C27H34ClF3N3O13P and a molecular weight of 732.00 g/mol. Its IUPAC name is [[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• PubChem CID: 165399083
• Molecular Formula: C27H34ClF3N3O13P
• Molecular Weight: 732.00 g/mol
• Exact Mass: 731.15
• IUPAC Name: [[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• SMILES: CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OCN1C(=O)N[C@](C)(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)C1=O
• InChI: InChI=1S/C27H34ClF3N3O13P/c1-15(2)46-24(38)41-13-44-48(40,45-14-42-25(39)47-16(3)4)43-12-34-22(36)26(5,32-23(34)37)7-6-21(35)33-10-17-8-19(27(29,30)31)20(28)9-18(17)11-33/h8-9,15-16H,6-7,10-14H2,1-5H3,(H,32,37)/t26-/m1/s1
• InChIKey: NKPBBKNOBPMPER-AREMUKBSSA-N
• XLogP: 5.45
• TPSA: 185.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.00
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The IUPAC name of [[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 165399083) is [[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

What is the SMILES notation for [[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The canonical SMILES for [[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OCN1C(=O)N[C@](C)(CCC(=O)N2Cc3cc(Cl)c(C(F)(F)F)cc3C2)C1=O.

What is the InChIKey of [[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The InChIKey is NKPBBKNOBPMPER-AREMUKBSSA-N. The full InChI is InChI=1S/C27H34ClF3N3O13P/c1-15(2)46-24(38)41-13-44-48(40,45-14-42-25(39)47-16(3)4)43-12-34-22(36)26(5,32-23(34)37)7-6-21(35)33-10-17-8-19(27(29,30)31)20(28)9-18(17)11-33/h8-9,15-16H,6-7,10-14H2,1-5H3,(H,32,37)/t26-/m1/s1.

What are the key properties of [[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

[[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 732.00 g/mol, XLogP of 5.45, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 165399083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).