[4-[6-[4-(2,5-dimethyl-5-propan-2-yloxyhexan-2-yl)oxy-1-hydroxy-4-oxobutoxy]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 3-methylbutanoate

C36H40F4N2O14S — CID 58282136

IUPAC[4-[6-[4-(2,5-dimethyl-5-propan-2-yloxyhexan-2-yl)oxy-1-hydroxy-4-oxobutoxy]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1c(F)c(F)c(S(=O)(=O)On2c(=O)c3cc4c(=O)n(OC(O)CCC(=O)OC(C)(C)CCC(C)(C)OC(C)C)c(=O)c4cc3c2=O)c(F)c1F
InChIInChI=1S/C36H40F4N2O14S/c1-16(2)13-24(45)52-29-25(37)27(39)30(28(40)26(29)38)57(50,51)56-42-33(48)20-14-18-19(15-21(20)34(42)49)32(47)41(31(18)46)55-23(44)10-9-22(43)54-36(7,8)12-11-35(5,6)53-17(3)4/h14-17,23,44H,9-13H2,1-8H3
InChIKeyCVEOZKSNFOGNRV-UHFFFAOYSA-N
MW832.77 g/mol
LogP3.07
Rot. Bonds17

About [4-[6-[4-(2,5-dimethyl-5-propan-2-yloxyhexan-2-yl)oxy-1-hydroxy-4-oxobutoxy]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 3-methylbutanoate

[4-[6-[4-(2,5-dimethyl-5-propan-2-yloxyhexan-2-yl)oxy-1-hydroxy-4-oxobutoxy]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 3-methylbutanoate (PubChem CID 58282136) has the molecular formula C36H40F4N2O14S and a molecular weight of 832.77 g/mol. Its IUPAC name is [4-[6-[4-(2,5-dimethyl-5-propan-2-yloxyhexan-2-yl)oxy-1-hydroxy-4-oxobutoxy]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 3-methylbutanoate.

Molecular Properties

Compound Name[4-[6-[4-(2,5-dimethyl-5-propan-2-yloxyhexan-2-yl)oxy-1-hydroxy-4-oxobutoxy]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 3-methylbutanoate
PubChem CID58282136
Molecular FormulaC36H40F4N2O14S
Molecular Weight832.77 g/mol
Exact Mass832.21
IUPAC Name[4-[6-[4-(2,5-dimethyl-5-propan-2-yloxyhexan-2-yl)oxy-1-hydroxy-4-oxobutoxy]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1c(F)c(F)c(S(=O)(=O)On2c(=O)c3cc4c(=O)n(OC(O)CCC(=O)OC(C)(C)CCC(C)(C)OC(C)C)c(=O)c4cc3c2=O)c(F)c1F
InChIInChI=1S/C36H40F4N2O14S/c1-16(2)13-24(45)52-29-25(37)27(39)30(28(40)26(29)38)57(50,51)56-42-33(48)20-14-18-19(15-21(20)34(42)49)32(47)41(31(18)46)55-23(44)10-9-22(43)54-36(7,8)12-11-35(5,6)53-17(3)4/h14-17,23,44H,9-13H2,1-8H3
InChIKeyCVEOZKSNFOGNRV-UHFFFAOYSA-N
XLogP3.07
TPSA212.80 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.77
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[4-(2,5-dimethyl-5-propan-2-yloxyhexan-2-yl)oxy-1-hydroxy-4-oxobutoxy]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 3-methylbutanoate?
The IUPAC name of [4-[6-[4-(2,5-dimethyl-5-propan-2-yloxyhexan-2-yl)oxy-1-hydroxy-4-oxobutoxy]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 3-methylbutanoate (CID 58282136) is [4-[6-[4-(2,5-dimethyl-5-propan-2-yloxyhexan-2-yl)oxy-1-hydroxy-4-oxobutoxy]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 3-methylbutanoate.
What is the SMILES notation for [4-[6-[4-(2,5-dimethyl-5-propan-2-yloxyhexan-2-yl)oxy-1-hydroxy-4-oxobutoxy]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 3-methylbutanoate?
The canonical SMILES for [4-[6-[4-(2,5-dimethyl-5-propan-2-yloxyhexan-2-yl)oxy-1-hydroxy-4-oxobutoxy]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 3-methylbutanoate is CC(C)CC(=O)Oc1c(F)c(F)c(S(=O)(=O)On2c(=O)c3cc4c(=O)n(OC(O)CCC(=O)OC(C)(C)CCC(C)(C)OC(C)C)c(=O)c4cc3c2=O)c(F)c1F.
What is the InChIKey of [4-[6-[4-(2,5-dimethyl-5-propan-2-yloxyhexan-2-yl)oxy-1-hydroxy-4-oxobutoxy]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 3-methylbutanoate?
The InChIKey is CVEOZKSNFOGNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F4N2O14S/c1-16(2)13-24(45)52-29-25(37)27(39)30(28(40)26(29)38)57(50,51)56-42-33(48)20-14-18-19(15-21(20)34(42)49)32(47)41(31(18)46)55-23(44)10-9-22(43)54-36(7,8)12-11-35(5,6)53-17(3)4/h14-17,23,44H,9-13H2,1-8H3.
What are the key properties of [4-[6-[4-(2,5-dimethyl-5-propan-2-yloxyhexan-2-yl)oxy-1-hydroxy-4-oxobutoxy]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 3-methylbutanoate?
[4-[6-[4-(2,5-dimethyl-5-propan-2-yloxyhexan-2-yl)oxy-1-hydroxy-4-oxobutoxy]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 3-methylbutanoate has a molecular weight of 832.77 g/mol, XLogP of 3.07, 17 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[4-(2,5-dimethyl-5-propan-2-yloxyhexan-2-yl)oxy-1-hydroxy-4-oxobutoxy]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 3-methylbutanoate is sourced from PubChem (CID 58282136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).