4-O-benzyl 1-O-[1-[2-[[2-(6-fluoro-1H-indol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-methylsulfonyloxypyrrolidin-2-yl]ethyl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] 6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate

C56H65FN6O11S — CID 91054150

IUPAC4-O-benzyl 1-O-[1-[2-[[2-(6-fluoro-1H-indol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-methylsulfonyloxypyrrolidin-2-yl]ethyl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] 6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
SMILESCc1ccc2c(C3CN(C(=O)OCc4ccccc4)C4CCN(C(=O)OC(C)(C)Cc5ccccc5COC(=O)NCC(c5c[nH]c6cc(F)ccc56)C5C(OS(C)(=O)=O)CCN5C(=O)OC(C)(C)C)C34)c[nH]c2c1
InChIInChI=1S/C56H65FN6O11S/c1-34-17-19-39-42(29-58-45(39)25-34)44-31-63(52(65)71-32-35-13-9-8-10-14-35)47-21-23-61(49(44)47)54(67)73-56(5,6)27-36-15-11-12-16-37(36)33-70-51(64)60-30-43(41-28-59-46-26-38(57)18-20-40(41)46)50-48(74-75(7,68)69)22-24-62(50)53(66)72-55(2,3)4/h8-20,25-26,28-29,43-44,47-50,58-59H,21-24,27,30-33H2,1-7H3,(H,60,64)
InChIKeyQLSKBBJDNLNQJB-UHFFFAOYSA-N
MW1049.23 g/mol
LogP9.80
Rot. Bonds14

About 4-O-benzyl 1-O-[1-[2-[[2-(6-fluoro-1H-indol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-methylsulfonyloxypyrrolidin-2-yl]ethyl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] 6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate

4-O-benzyl 1-O-[1-[2-[[2-(6-fluoro-1H-indol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-methylsulfonyloxypyrrolidin-2-yl]ethyl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] 6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate (PubChem CID 91054150) has the molecular formula C56H65FN6O11S and a molecular weight of 1049.23 g/mol. Its IUPAC name is 4-O-benzyl 1-O-[1-[2-[[2-(6-fluoro-1H-indol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-methylsulfonyloxypyrrolidin-2-yl]ethyl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] 6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O-[1-[2-[[2-(6-fluoro-1H-indol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-methylsulfonyloxypyrrolidin-2-yl]ethyl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] 6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
PubChem CID91054150
Molecular FormulaC56H65FN6O11S
Molecular Weight1049.23 g/mol
Exact Mass1048.44
IUPAC Name4-O-benzyl 1-O-[1-[2-[[2-(6-fluoro-1H-indol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-methylsulfonyloxypyrrolidin-2-yl]ethyl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] 6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
SMILESCc1ccc2c(C3CN(C(=O)OCc4ccccc4)C4CCN(C(=O)OC(C)(C)Cc5ccccc5COC(=O)NCC(c5c[nH]c6cc(F)ccc56)C5C(OS(C)(=O)=O)CCN5C(=O)OC(C)(C)C)C34)c[nH]c2c1
InChIInChI=1S/C56H65FN6O11S/c1-34-17-19-39-42(29-58-45(39)25-34)44-31-63(52(65)71-32-35-13-9-8-10-14-35)47-21-23-61(49(44)47)54(67)73-56(5,6)27-36-15-11-12-16-37(36)33-70-51(64)60-30-43(41-28-59-46-26-38(57)18-20-40(41)46)50-48(74-75(7,68)69)22-24-62(50)53(66)72-55(2,3)4/h8-20,25-26,28-29,43-44,47-50,58-59H,21-24,27,30-33H2,1-7H3,(H,60,64)
InChIKeyQLSKBBJDNLNQJB-UHFFFAOYSA-N
XLogP9.80
TPSA201.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.23
LogP ≤ 59.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-O-benzyl 1-O-[1-[2-[[2-(6-fluoro-1H-indol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-methylsulfonyloxypyrrolidin-2-yl]ethyl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] 6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate with MolForge

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Related Compounds

4-O-benzyl 1-O-tert-butyl (6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;tert-butyl (2R,3S)-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate
CID 159201097
4-O-benzyl 1-O-tert-butyl (3aR,6aS)-6-[(6-fluoro-1H-indol-3-yl)sulfanyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 163919229
tert-butyl 2-[(1R)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 67410833
tert-butyl 2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-4-oxopyrrolidine-1-carboxylate
CID 67407376
1-O-benzyl 4-O-tert-butyl (3aR,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 143960712
tert-butyl (2R,3S)-2-[2-amino-1-(1H-indol-3-yl)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate
CID 123593229
tert-butyl (2S,4R)-2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;methane
CID 161009978
tert-butyl (2R,3S)-3-hydroxy-2-[(1S)-1-(1H-indol-3-yl)-2-nitroethyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(1S)-1-(1H-indol-3-yl)-2-nitroethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate
CID 158687392
benzyl (3S)-6-(6-fluoro-1H-indol-3-yl)-3-hydroxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67410225
tert-butyl N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate
CID 67412114
benzyl (3S)-4-[2-cyclohexyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
CID 123187485
tert-butyl N-[1-[(3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]carbamate
CID 143960701

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-[1-[2-[[2-(6-fluoro-1H-indol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-methylsulfonyloxypyrrolidin-2-yl]ethyl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] 6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 1-O-[1-[2-[[2-(6-fluoro-1H-indol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-methylsulfonyloxypyrrolidin-2-yl]ethyl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] 6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate (CID 91054150) is 4-O-benzyl 1-O-[1-[2-[[2-(6-fluoro-1H-indol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-methylsulfonyloxypyrrolidin-2-yl]ethyl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] 6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O-[1-[2-[[2-(6-fluoro-1H-indol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-methylsulfonyloxypyrrolidin-2-yl]ethyl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] 6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 1-O-[1-[2-[[2-(6-fluoro-1H-indol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-methylsulfonyloxypyrrolidin-2-yl]ethyl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] 6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate is Cc1ccc2c(C3CN(C(=O)OCc4ccccc4)C4CCN(C(=O)OC(C)(C)Cc5ccccc5COC(=O)NCC(c5c[nH]c6cc(F)ccc56)C5C(OS(C)(=O)=O)CCN5C(=O)OC(C)(C)C)C34)c[nH]c2c1.
What is the InChIKey of 4-O-benzyl 1-O-[1-[2-[[2-(6-fluoro-1H-indol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-methylsulfonyloxypyrrolidin-2-yl]ethyl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] 6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
The InChIKey is QLSKBBJDNLNQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H65FN6O11S/c1-34-17-19-39-42(29-58-45(39)25-34)44-31-63(52(65)71-32-35-13-9-8-10-14-35)47-21-23-61(49(44)47)54(67)73-56(5,6)27-36-15-11-12-16-37(36)33-70-51(64)60-30-43(41-28-59-46-26-38(57)18-20-40(41)46)50-48(74-75(7,68)69)22-24-62(50)53(66)72-55(2,3)4/h8-20,25-26,28-29,43-44,47-50,58-59H,21-24,27,30-33H2,1-7H3,(H,60,64).
What are the key properties of 4-O-benzyl 1-O-[1-[2-[[2-(6-fluoro-1H-indol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-methylsulfonyloxypyrrolidin-2-yl]ethyl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] 6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
4-O-benzyl 1-O-[1-[2-[[2-(6-fluoro-1H-indol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-methylsulfonyloxypyrrolidin-2-yl]ethyl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] 6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate has a molecular weight of 1049.23 g/mol, XLogP of 9.80, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-[1-[2-[[2-(6-fluoro-1H-indol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-methylsulfonyloxypyrrolidin-2-yl]ethyl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] 6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate is sourced from PubChem (CID 91054150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).