3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate;2,2,2-trifluoroacetic acid

C46H55F3N6O11S — CID 25184063

IUPAC3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate;2,2,2-trifluoroacetic acid
SMILESCN(CCCCCC(=O)ON1C(=O)CCC1=O)CCNC(=O)C(CS(=O)(=O)[O-])NC1=C(/C=C2/N(C)c3ccccc3C2(C)C)C(=O)/C1=C\C1=[N+](C)c2ccccc2C1(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C44H54N6O9S.C2HF3O2/c1-43(2)30-15-10-12-17-33(30)48(6)35(43)25-28-40(29(41(28)54)26-36-44(3,4)31-16-11-13-18-34(31)49(36)7)46-32(27-60(56,57)58)42(55)45-22-24-47(5)23-14-8-9-19-39(53)59-50-37(51)20-21-38(50)52;3-2(4,5)1(6)7/h10-13,15-18,25-26,32H,8-9,14,19-24,27H2,1-7H3,(H2-,45,46,54,55,56,57,58);(H,6,7)
InChIKeyNHHXBPGCSMKILL-UHFFFAOYSA-N
MW957.04 g/mol
LogP4.12
Rot. Bonds17

About 3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate;2,2,2-trifluoroacetic acid

3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate;2,2,2-trifluoroacetic acid (PubChem CID 25184063) has the molecular formula C46H55F3N6O11S and a molecular weight of 957.04 g/mol. Its IUPAC name is 3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate;2,2,2-trifluoroacetic acid
PubChem CID25184063
Molecular FormulaC46H55F3N6O11S
Molecular Weight957.04 g/mol
Exact Mass956.36
IUPAC Name3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate;2,2,2-trifluoroacetic acid
SMILESCN(CCCCCC(=O)ON1C(=O)CCC1=O)CCNC(=O)C(CS(=O)(=O)[O-])NC1=C(/C=C2/N(C)c3ccccc3C2(C)C)C(=O)/C1=C\C1=[N+](C)c2ccccc2C1(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C44H54N6O9S.C2HF3O2/c1-43(2)30-15-10-12-17-33(30)48(6)35(43)25-28-40(29(41(28)54)26-36-44(3,4)31-16-11-13-18-34(31)49(36)7)46-32(27-60(56,57)58)42(55)45-22-24-47(5)23-14-8-9-19-39(53)59-50-37(51)20-21-38(50)52;3-2(4,5)1(6)7/h10-13,15-18,25-26,32H,8-9,14,19-24,27H2,1-7H3,(H2-,45,46,54,55,56,57,58);(H,6,7)
InChIKeyNHHXBPGCSMKILL-UHFFFAOYSA-N
XLogP4.12
TPSA225.87 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.04
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid
CID 59422459
4-[2-[5-[1-[6-(2,5-Dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid
CID 72279799
8,51-Bis[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-10,11,12,13-tetrafluoro-15,44-dimethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-22,25,31,37,51-pentaza-8-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1,3,5,7,9(14),10,12,45(50),46,48-decaene-47-sulfonic acid
CID 146767134
8,51-Bis[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-10,11,12,13-tetrafluoro-15,44-dimethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-22,25,28,31,37,51-hexaza-8-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1,3,5,7,9(14),10,12,45(50),46,48-decaene-47-sulfonic acid
CID 173560546
2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2,2,2-trifluoroacetic acid
CID 25183993
2-[(Z)-[3-[(Z)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2,2,2-trifluoroacetic acid
CID 49801551
(2E)-2-[(2E,4E,6E)-7-[5-[[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]-methylsulfamoyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 16667114
(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[(3Z)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate
CID 23596644
4-[(2E)-2-[[(3Z)-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxo-3-[(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]butyl-trimethylazanium
CID 25183994
2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate
CID 25183995
4-[(2E)-2-[[(3Z)-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxo-3-[(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]butyl-trimethylazanium
CID 25183996
6-[[2-[[(4Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]amino]-3-sulfopropanoyl]amino]hexanoic acid
CID 25184922

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate;2,2,2-trifluoroacetic acid (CID 25184063) is 3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate;2,2,2-trifluoroacetic acid is CN(CCCCCC(=O)ON1C(=O)CCC1=O)CCNC(=O)C(CS(=O)(=O)[O-])NC1=C(/C=C2/N(C)c3ccccc3C2(C)C)C(=O)/C1=C\C1=[N+](C)c2ccccc2C1(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate;2,2,2-trifluoroacetic acid?
The InChIKey is NHHXBPGCSMKILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N6O9S.C2HF3O2/c1-43(2)30-15-10-12-17-33(30)48(6)35(43)25-28-40(29(41(28)54)26-36-44(3,4)31-16-11-13-18-34(31)49(36)7)46-32(27-60(56,57)58)42(55)45-22-24-47(5)23-14-8-9-19-39(53)59-50-37(51)20-21-38(50)52;3-2(4,5)1(6)7/h10-13,15-18,25-26,32H,8-9,14,19-24,27H2,1-7H3,(H2-,45,46,54,55,56,57,58);(H,6,7).
What are the key properties of 3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate;2,2,2-trifluoroacetic acid?
3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate;2,2,2-trifluoroacetic acid has a molecular weight of 957.04 g/mol, XLogP of 4.12, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25184063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).