[9-[2-carboxy-4-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C50H51F2N8O8+ — CID 166060430

IUPAC[9-[2-carboxy-4-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCCNC(=O)CCc4cccc5c4CN(C(=O)C[C@@H]4C[C@@H](C(=O)N6CC(F)(F)C[C@H]6C#N)NC4=O)C5)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C50H50F2N8O8/c1-57(2)32-10-13-36-41(21-32)68-42-22-33(58(3)4)11-14-37(42)45(36)35-12-8-29(18-38(35)49(66)67)46(63)55-17-16-54-43(61)15-9-28-6-5-7-30-25-59(26-39(28)30)44(62)20-31-19-40(56-47(31)64)48(65)60-27-50(51,52)23-34(60)24-53/h5-8,10-14,18,21-22,31,34,40H,9,15-17,19-20,23,25-27H2,1-4H3,(H3-,54,55,56,61,63,64,66,67)/p+1/t31-,34-,40-/m0/s1
InChIKeyFDZIQHUFZCELQY-FURJYWKFSA-O
MW930.00 g/mol
LogP3.98
Rot. Bonds13

About [9-[2-carboxy-4-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[2-carboxy-4-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 166060430) has the molecular formula C50H51F2N8O8+ and a molecular weight of 930.00 g/mol. Its IUPAC name is [9-[2-carboxy-4-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[2-carboxy-4-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID166060430
Molecular FormulaC50H51F2N8O8+
Molecular Weight930.00 g/mol
Exact Mass929.38
IUPAC Name[9-[2-carboxy-4-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCCNC(=O)CCc4cccc5c4CN(C(=O)C[C@@H]4C[C@@H](C(=O)N6CC(F)(F)C[C@H]6C#N)NC4=O)C5)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C50H50F2N8O8/c1-57(2)32-10-13-36-41(21-32)68-42-22-33(58(3)4)11-14-37(42)45(36)35-12-8-29(18-38(35)49(66)67)46(63)55-17-16-54-43(61)15-9-28-6-5-7-30-25-59(26-39(28)30)44(62)20-31-19-40(56-47(31)64)48(65)60-27-50(51,52)23-34(60)24-53/h5-8,10-14,18,21-22,31,34,40H,9,15-17,19-20,23,25-27H2,1-4H3,(H3-,54,55,56,61,63,64,66,67)/p+1/t31-,34-,40-/m0/s1
InChIKeyFDZIQHUFZCELQY-FURJYWKFSA-O
XLogP3.98
TPSA208.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500930.00
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-[2-carboxy-4-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[2-carboxy-4-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 166060430) is [9-[2-carboxy-4-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[2-carboxy-4-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[2-carboxy-4-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3ccc(C(=O)NCCNC(=O)CCc4cccc5c4CN(C(=O)C[C@@H]4C[C@@H](C(=O)N6CC(F)(F)C[C@H]6C#N)NC4=O)C5)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-[2-carboxy-4-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is FDZIQHUFZCELQY-FURJYWKFSA-O. The full InChI is InChI=1S/C50H50F2N8O8/c1-57(2)32-10-13-36-41(21-32)68-42-22-33(58(3)4)11-14-37(42)45(36)35-12-8-29(18-38(35)49(66)67)46(63)55-17-16-54-43(61)15-9-28-6-5-7-30-25-59(26-39(28)30)44(62)20-31-19-40(56-47(31)64)48(65)60-27-50(51,52)23-34(60)24-53/h5-8,10-14,18,21-22,31,34,40H,9,15-17,19-20,23,25-27H2,1-4H3,(H3-,54,55,56,61,63,64,66,67)/p+1/t31-,34-,40-/m0/s1.
What are the key properties of [9-[2-carboxy-4-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[2-carboxy-4-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 930.00 g/mol, XLogP of 3.98, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-carboxy-4-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 166060430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).