bis(carbon dioxide);4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[3-[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptoxy]propanoylamino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;(2S)-8-[3-[[(2S,5R)-5-carboxy-6-(4-hydroxyphenyl)-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]-2-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid;(4-ethoxyphenyl)methyl (2S)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;bis(sulfur trioxide)

C133H166N8O44S4 — CID 176526349

About bis(carbon dioxide);4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[3-[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptoxy]propanoylamino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;(2S)-8-[3-[[(2S,5R)-5-carboxy-6-(4-hydroxyphenyl)-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]-2-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid;(4-ethoxyphenyl)methyl (2S)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;bis(sulfur trioxide)

bis(carbon dioxide);4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[3-[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptoxy]propanoylamino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;(2S)-8-[3-[[(2S,5R)-5-carboxy-6-(4-hydroxyphenyl)-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]-2-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid;(4-ethoxyphenyl)methyl (2S)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;bis(sulfur trioxide) (PubChem CID 176526349) has the molecular formula C133H166N8O44S4 and a molecular weight of 2709.07 g/mol. Its IUPAC name is bis(carbon dioxide);4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[3-[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptoxy]propanoylamino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;(2S)-8-[3-[[(2S,5R)-5-carboxy-6-(4-hydroxyphenyl)-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]-2-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid;(4-ethoxyphenyl)methyl (2S)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;bis(sulfur trioxide).

Molecular Properties

• Compound Name: bis(carbon dioxide);4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[3-[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptoxy]propanoylamino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;(2S)-8-[3-[[(2S,5R)-5-carboxy-6-(4-hydroxyphenyl)-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]-2-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid;(4-ethoxyphenyl)methyl (2S)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;bis(sulfur trioxide)
• PubChem CID: 176526349
• Molecular Formula: C133H166N8O44S4
• Molecular Weight: 2709.07 g/mol
• Exact Mass: 2706.99
• IUPAC Name: bis(carbon dioxide);4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[3-[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptoxy]propanoylamino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;(2S)-8-[3-[[(2S,5R)-5-carboxy-6-(4-hydroxyphenyl)-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]-2-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid;(4-ethoxyphenyl)methyl (2S)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;bis(sulfur trioxide)
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(C[C@H](CC(=O)[C@H](Cc3ccccc3)NC(=O)CCOCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)C(=O)O)cc2)N(CCCCS(=O)(=O)[O-])c2ccccc21.CCOc1ccc(COC(=O)[C@@H](C)Cc2ccc(OC(C)(C)C)cc2)cc1.O=C(O)CCCNC(=O)N[C@@H](CCC(=O)CCCOCCC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)O.O=C=O.O=C=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C73H91N5O18S2.C35H45N3O12.C23H30O4.2CO2.2O3S/c1-72(2)57-24-8-10-26-61(57)77(41-12-14-45-97(89,90)91)64(72)37-31-52-21-16-22-53(32-38-65-73(3,4)58-25-9-11-27-62(58)78(65)42-13-15-46-98(92,93)94)68(52)96-56-34-29-51(30-35-56)47-54(69(84)85)49-63(80)60(48-50-19-6-5-7-20-50)75-66(81)39-44-95-43-18-23-55(79)33-36-59(70(86)87)76-71(88)74-40-17-28-67(82)83;39-26(14-15-28(34(47)48)38-35(49)36-17-4-9-32(43)44)8-5-18-50-19-16-31(42)37-29(21-23-6-2-1-3-7-23)30(41)22-25(33(45)46)20-24-10-12-27(40)13-11-24;1-6-25-20-11-9-19(10-12-20)16-26-22(24)17(2)15-18-7-13-21(14-8-18)27-23(3,4)5;2*2-1-3;2*1-4(2)3/h5-11,19-20,24-27,29-32,34-35,37-38,54,59-60H,12-18,21-23,28,33,36,39-49H2,1-4H3,(H7-,74,75,76,81,82,83,84,85,86,87,88,89,90,91,92,93,94);1-3,6-7,10-13,25,28-29,40H,4-5,8-9,14-22H2,(H,37,42)(H,43,44)(H,45,46)(H,47,48)(H2,36,38,49);7-14,17H,6,15-16H2,1-5H3;;;;/t54-,59+,60+;25-,28+,29+;17-;;;;/m110..../s1
• InChIKey: JCSNESTYPTVMNN-FXUCUHOPSA-N
• XLogP: 14.31
• TPSA: 813.74 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 38
• Rotatable Bonds: 73
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2709.07
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[3-[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptoxy]propanoylamino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;(2S)-8-[3-[[(2S,5R)-5-carboxy-6-(4-hydroxyphenyl)-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]-2-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid;(4-ethoxyphenyl)methyl (2S)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;bis(sulfur trioxide)?

The IUPAC name of bis(carbon dioxide);4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[3-[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptoxy]propanoylamino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;(2S)-8-[3-[[(2S,5R)-5-carboxy-6-(4-hydroxyphenyl)-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]-2-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid;(4-ethoxyphenyl)methyl (2S)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;bis(sulfur trioxide) (CID 176526349) is bis(carbon dioxide);4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[3-[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptoxy]propanoylamino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;(2S)-8-[3-[[(2S,5R)-5-carboxy-6-(4-hydroxyphenyl)-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]-2-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid;(4-ethoxyphenyl)methyl (2S)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;bis(sulfur trioxide).

What is the SMILES notation for bis(carbon dioxide);4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[3-[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptoxy]propanoylamino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;(2S)-8-[3-[[(2S,5R)-5-carboxy-6-(4-hydroxyphenyl)-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]-2-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid;(4-ethoxyphenyl)methyl (2S)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;bis(sulfur trioxide)?

The canonical SMILES for bis(carbon dioxide);4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[3-[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptoxy]propanoylamino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;(2S)-8-[3-[[(2S,5R)-5-carboxy-6-(4-hydroxyphenyl)-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]-2-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid;(4-ethoxyphenyl)methyl (2S)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;bis(sulfur trioxide) is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(C[C@H](CC(=O)[C@H](Cc3ccccc3)NC(=O)CCOCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)C(=O)O)cc2)N(CCCCS(=O)(=O)[O-])c2ccccc21.CCOc1ccc(COC(=O)[C@@H](C)Cc2ccc(OC(C)(C)C)cc2)cc1.O=C(O)CCCNC(=O)N[C@@H](CCC(=O)CCCOCCC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)O.O=C=O.O=C=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of bis(carbon dioxide);4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[3-[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptoxy]propanoylamino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;(2S)-8-[3-[[(2S,5R)-5-carboxy-6-(4-hydroxyphenyl)-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]-2-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid;(4-ethoxyphenyl)methyl (2S)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;bis(sulfur trioxide)?

The InChIKey is JCSNESTYPTVMNN-FXUCUHOPSA-N. The full InChI is InChI=1S/C73H91N5O18S2.C35H45N3O12.C23H30O4.2CO2.2O3S/c1-72(2)57-24-8-10-26-61(57)77(41-12-14-45-97(89,90)91)64(72)37-31-52-21-16-22-53(32-38-65-73(3,4)58-25-9-11-27-62(58)78(65)42-13-15-46-98(92,93)94)68(52)96-56-34-29-51(30-35-56)47-54(69(84)85)49-63(80)60(48-50-19-6-5-7-20-50)75-66(81)39-44-95-43-18-23-55(79)33-36-59(70(86)87)76-71(88)74-40-17-28-67(82)83;39-26(14-15-28(34(47)48)38-35(49)36-17-4-9-32(43)44)8-5-18-50-19-16-31(42)37-29(21-23-6-2-1-3-7-23)30(41)22-25(33(45)46)20-24-10-12-27(40)13-11-24;1-6-25-20-11-9-19(10-12-20)16-26-22(24)17(2)15-18-7-13-21(14-8-18)27-23(3,4)5;2*2-1-3;2*1-4(2)3/h5-11,19-20,24-27,29-32,34-35,37-38,54,59-60H,12-18,21-23,28,33,36,39-49H2,1-4H3,(H7-,74,75,76,81,82,83,84,85,86,87,88,89,90,91,92,93,94);1-3,6-7,10-13,25,28-29,40H,4-5,8-9,14-22H2,(H,37,42)(H,43,44)(H,45,46)(H,47,48)(H2,36,38,49);7-14,17H,6,15-16H2,1-5H3;;;;/t54-,59+,60+;25-,28+,29+;17-;;;;/m110..../s1.

What are the key properties of bis(carbon dioxide);4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[3-[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptoxy]propanoylamino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;(2S)-8-[3-[[(2S,5R)-5-carboxy-6-(4-hydroxyphenyl)-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]-2-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid;(4-ethoxyphenyl)methyl (2S)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;bis(sulfur trioxide)?

bis(carbon dioxide);4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[3-[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptoxy]propanoylamino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;(2S)-8-[3-[[(2S,5R)-5-carboxy-6-(4-hydroxyphenyl)-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]-2-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid;(4-ethoxyphenyl)methyl (2S)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;bis(sulfur trioxide) has a molecular weight of 2709.07 g/mol, XLogP of 14.31, 73 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbon dioxide);4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[3-[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptoxy]propanoylamino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;(2S)-8-[3-[[(2S,5R)-5-carboxy-6-(4-hydroxyphenyl)-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]-2-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid;(4-ethoxyphenyl)methyl (2S)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;bis(sulfur trioxide) is sourced from PubChem (CID 176526349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).