3-ethyl-2-[5-[3-[6-[[(5S)-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-6-[2-[2-[2-[2-[4-[[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid

C77H101FN13O17S3+ — CID 159920681

IUPAC3-ethyl-2-[5-[3-[6-[[(5S)-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-6-[2-[2-[2-[2-[4-[[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid
SMILESCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCCC[C@H](NC(=O)Cn3cc(CCCF)nn3)C(=O)NCCOCCOCCOCCn3cc(CN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c4ccc(OC)cc4)nn3)c3ccc4ccc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cccc21
InChIInChI=1S/C77H100FN13O17S3/c1-9-89-64-36-34-60-61(21-18-23-66(60)111(102,103)104)71(64)76(4,5)67(89)24-12-10-13-25-68-77(6,7)72-62-48-59(110(99,100)101)31-27-54(62)28-35-65(72)90(68)40-17-11-14-26-69(92)79-38-16-15-22-63(81-70(93)52-88-49-55(82-86-88)20-19-37-78)74(94)80-39-42-106-44-46-108-47-45-107-43-41-87-50-56(83-85-87)51-91(73(53(2)3)75(95)84-96)109(97,98)58-32-29-57(105-8)30-33-58/h10,12-13,18,21,23-25,27-36,48-50,53,63,73H,9,11,14-17,19-20,22,26,37-47,51-52H2,1-8H3,(H6-,79,80,81,82,83,84,85,86,92,93,94,95,96,99,100,101,102,103,104)/p+1/t63-,73+/m0/s1
InChIKeyYDUWJXQFGCTZJX-UCYOLFDISA-O
MW1595.93 g/mol
LogP8.39
Rot. Bonds44

About 3-ethyl-2-[5-[3-[6-[[(5S)-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-6-[2-[2-[2-[2-[4-[[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid

3-ethyl-2-[5-[3-[6-[[(5S)-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-6-[2-[2-[2-[2-[4-[[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid (PubChem CID 159920681) has the molecular formula C77H101FN13O17S3+ and a molecular weight of 1595.93 g/mol. Its IUPAC name is 3-ethyl-2-[5-[3-[6-[[(5S)-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-6-[2-[2-[2-[2-[4-[[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid.

Molecular Properties

Compound Name3-ethyl-2-[5-[3-[6-[[(5S)-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-6-[2-[2-[2-[2-[4-[[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid
PubChem CID159920681
Molecular FormulaC77H101FN13O17S3+
Molecular Weight1595.93 g/mol
Exact Mass1594.66
IUPAC Name3-ethyl-2-[5-[3-[6-[[(5S)-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-6-[2-[2-[2-[2-[4-[[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid
SMILESCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCCC[C@H](NC(=O)Cn3cc(CCCF)nn3)C(=O)NCCOCCOCCOCCn3cc(CN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c4ccc(OC)cc4)nn3)c3ccc4ccc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cccc21
InChIInChI=1S/C77H100FN13O17S3/c1-9-89-64-36-34-60-61(21-18-23-66(60)111(102,103)104)71(64)76(4,5)67(89)24-12-10-13-25-68-77(6,7)72-62-48-59(110(99,100)101)31-27-54(62)28-35-65(72)90(68)40-17-11-14-26-69(92)79-38-16-15-22-63(81-70(93)52-88-49-55(82-86-88)20-19-37-78)74(94)80-39-42-106-44-46-108-47-45-107-43-41-87-50-56(83-85-87)51-91(73(53(2)3)75(95)84-96)109(97,98)58-32-29-57(105-8)30-33-58/h10,12-13,18,21,23-25,27-36,48-50,53,63,73H,9,11,14-17,19-20,22,26,37-47,51-52H2,1-8H3,(H6-,79,80,81,82,83,84,85,86,92,93,94,95,96,99,100,101,102,103,104)/p+1/t63-,73+/m0/s1
InChIKeyYDUWJXQFGCTZJX-UCYOLFDISA-O
XLogP8.39
TPSA387.34 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds44
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001595.93
LogP ≤ 58.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-ethyl-2-[5-[3-[6-[[(5S)-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-6-[2-[2-[2-[2-[4-[[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid with MolForge

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Related Compounds

(2E)-2-[(2E,4E)-5-[3-[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate
CID 71505239
(2Z)-2-[(2E,4E)-5-[1,1-dimethyl-3-[6-oxo-6-(propan-2-ylamino)hexyl]-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide
CID 157113694
2-[(1E,3Z,5E)-3-[3-[7-[1-[2-[2-[2-[2-[6-[(2E)-2-[(2E,4E)-5-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-5-oxoheptyl]phenyl]-5-(1,1-dimethyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate;tris(sulfur trioxide)
CID 157209415
2-[[1-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethyl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 149054010
(2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 58661351
3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate
CID 164577148
(2E)-2-[(2E,4E,6E)-7-[1-[6-[2-[2-[2-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 71505618
6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 146762193
(2Z)-3-ethyl-2-[(2E,4E,6E)-7-[3-(6-hydrazinyl-6-oxohexyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate
CID 170900512
(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-7-sulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid
CID 169494090
1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfinooxyindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
CID 91130012
(2Z)-2-[(2E,4E)-5-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
CID 146680164

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[5-[3-[6-[[(5S)-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-6-[2-[2-[2-[2-[4-[[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid?
The IUPAC name of 3-ethyl-2-[5-[3-[6-[[(5S)-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-6-[2-[2-[2-[2-[4-[[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid (CID 159920681) is 3-ethyl-2-[5-[3-[6-[[(5S)-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-6-[2-[2-[2-[2-[4-[[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid.
What is the SMILES notation for 3-ethyl-2-[5-[3-[6-[[(5S)-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-6-[2-[2-[2-[2-[4-[[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid?
The canonical SMILES for 3-ethyl-2-[5-[3-[6-[[(5S)-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-6-[2-[2-[2-[2-[4-[[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid is CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCCC[C@H](NC(=O)Cn3cc(CCCF)nn3)C(=O)NCCOCCOCCOCCn3cc(CN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c4ccc(OC)cc4)nn3)c3ccc4ccc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cccc21.
What is the InChIKey of 3-ethyl-2-[5-[3-[6-[[(5S)-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-6-[2-[2-[2-[2-[4-[[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid?
The InChIKey is YDUWJXQFGCTZJX-UCYOLFDISA-O. The full InChI is InChI=1S/C77H100FN13O17S3/c1-9-89-64-36-34-60-61(21-18-23-66(60)111(102,103)104)71(64)76(4,5)67(89)24-12-10-13-25-68-77(6,7)72-62-48-59(110(99,100)101)31-27-54(62)28-35-65(72)90(68)40-17-11-14-26-69(92)79-38-16-15-22-63(81-70(93)52-88-49-55(82-86-88)20-19-37-78)74(94)80-39-42-106-44-46-108-47-45-107-43-41-87-50-56(83-85-87)51-91(73(53(2)3)75(95)84-96)109(97,98)58-32-29-57(105-8)30-33-58/h10,12-13,18,21,23-25,27-36,48-50,53,63,73H,9,11,14-17,19-20,22,26,37-47,51-52H2,1-8H3,(H6-,79,80,81,82,83,84,85,86,92,93,94,95,96,99,100,101,102,103,104)/p+1/t63-,73+/m0/s1.
What are the key properties of 3-ethyl-2-[5-[3-[6-[[(5S)-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-6-[2-[2-[2-[2-[4-[[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid?
3-ethyl-2-[5-[3-[6-[[(5S)-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-6-[2-[2-[2-[2-[4-[[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid has a molecular weight of 1595.93 g/mol, XLogP of 8.39, 44 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[5-[3-[6-[[(5S)-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-6-[2-[2-[2-[2-[4-[[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid is sourced from PubChem (CID 159920681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).