carbon dioxide;(E)-2-[2-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-(2-methylbutan-2-yl)phenoxy]but-2-enoic acid;7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid;sulfur dioxide

C72H78N10O14S — CID 54048787

IUPACcarbon dioxide;(E)-2-[2-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-(2-methylbutan-2-yl)phenoxy]but-2-enoic acid;7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid;sulfur dioxide
SMILESO=C=O.O=S=O.[C-]#[N+]c1cn2[nH]c(-c3cccc(Nc4cc(C(C)(C)CC)ccc4O/C(=C/C)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2[nH]c(-c3cccc(Nc4cc(C)cc5c(C)c(C(=O)O)oc45)c3C)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C37H43N5O5.C34H35N5O5.CO2.O2S/c1-9-29(35(43)44)46-30-15-14-25(37(6,7)10-2)19-27(30)39-26-13-11-12-24(18-26)33-40-34-31(28(38-8)20-42(34)41-33)36(45)47-32-22(4)16-21(3)17-23(32)5;1-16-11-18(3)28(19(4)12-16)44-34(42)27-26(35-7)15-39-32(27)37-31(38-39)22-9-8-10-24(20(22)5)36-25-14-17(2)13-23-21(6)29(33(40)41)43-30(23)25;2-1-3;1-3-2/h9,11-15,18-23,32,39H,10,16-17H2,1-7H3,(H,40,41)(H,43,44);8-10,13-16,18-19,28,36H,11-12H2,1-6H3,(H,37,38)(H,40,41);;/b29-9+;;;
InChIKeyLRKGCWLKYAPADX-AGDNFPLNSA-N
MW1339.54 g/mol
LogP15.87
Rot. Bonds16

About carbon dioxide;(E)-2-[2-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-(2-methylbutan-2-yl)phenoxy]but-2-enoic acid;7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid;sulfur dioxide

carbon dioxide;(E)-2-[2-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-(2-methylbutan-2-yl)phenoxy]but-2-enoic acid;7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid;sulfur dioxide (PubChem CID 54048787) has the molecular formula C72H78N10O14S and a molecular weight of 1339.54 g/mol. Its IUPAC name is carbon dioxide;(E)-2-[2-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-(2-methylbutan-2-yl)phenoxy]but-2-enoic acid;7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid;sulfur dioxide.

Molecular Properties

Compound Namecarbon dioxide;(E)-2-[2-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-(2-methylbutan-2-yl)phenoxy]but-2-enoic acid;7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid;sulfur dioxide
PubChem CID54048787
Molecular FormulaC72H78N10O14S
Molecular Weight1339.54 g/mol
Exact Mass1338.54
IUPAC Namecarbon dioxide;(E)-2-[2-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-(2-methylbutan-2-yl)phenoxy]but-2-enoic acid;7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid;sulfur dioxide
SMILESO=C=O.O=S=O.[C-]#[N+]c1cn2[nH]c(-c3cccc(Nc4cc(C(C)(C)CC)ccc4O/C(=C/C)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2[nH]c(-c3cccc(Nc4cc(C)cc5c(C)c(C(=O)O)oc45)c3C)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C37H43N5O5.C34H35N5O5.CO2.O2S/c1-9-29(35(43)44)46-30-15-14-25(37(6,7)10-2)19-27(30)39-26-13-11-12-24(18-26)33-40-34-31(28(38-8)20-42(34)41-33)36(45)47-32-22(4)16-21(3)17-23(32)5;1-16-11-18(3)28(19(4)12-16)44-34(42)27-26(35-7)15-39-32(27)37-31(38-39)22-9-8-10-24(20(22)5)36-25-14-17(2)13-23-21(6)29(33(40)41)43-30(23)25;2-1-3;1-3-2/h9,11-15,18-23,32,39H,10,16-17H2,1-7H3,(H,40,41)(H,43,44);8-10,13-16,18-19,28,36H,11-12H2,1-6H3,(H,37,38)(H,40,41);;/b29-9+;;;
InChIKeyLRKGCWLKYAPADX-AGDNFPLNSA-N
XLogP15.87
TPSA316.81 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001339.54
LogP ≤ 515.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze carbon dioxide;(E)-2-[2-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-(2-methylbutan-2-yl)phenoxy]but-2-enoic acid;7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid;sulfur dioxide with MolForge

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Related Compounds

2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]-2-methylpropanoic acid;bis(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 91075388
7-[[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]carbamoyloxy]-3,5-dimethyl-1-benzofuran-2-carboxylic acid
CID 20707512
carbon monoxide;4-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]-2-methylbutanoic acid;7-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-2,5-dimethyl-1-benzofuran-3-carboxylic acid;sulfur dioxide
CID 53987209
(2,6-dimethylcyclohexyl) 2-[3-[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]anilino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[[2-[5-[7-(2,5-dimethylcyclopentyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]phenyl]methyl]benzoic acid;tris(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 54414658
2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]phenoxy]decanoic acid
CID 60125305
2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]phenoxy]decanoic acid;sulfur dioxide
CID 91356374
2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]octanoic acid;sulfur dioxide
CID 91584117
7-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-2,5-dimethyl-1-benzofuran-3-carboxylic acid
CID 53987210
7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid
CID 54048788

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(E)-2-[2-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-(2-methylbutan-2-yl)phenoxy]but-2-enoic acid;7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid;sulfur dioxide?
The IUPAC name of carbon dioxide;(E)-2-[2-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-(2-methylbutan-2-yl)phenoxy]but-2-enoic acid;7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid;sulfur dioxide (CID 54048787) is carbon dioxide;(E)-2-[2-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-(2-methylbutan-2-yl)phenoxy]but-2-enoic acid;7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid;sulfur dioxide.
What is the SMILES notation for carbon dioxide;(E)-2-[2-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-(2-methylbutan-2-yl)phenoxy]but-2-enoic acid;7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid;sulfur dioxide?
The canonical SMILES for carbon dioxide;(E)-2-[2-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-(2-methylbutan-2-yl)phenoxy]but-2-enoic acid;7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid;sulfur dioxide is O=C=O.O=S=O.[C-]#[N+]c1cn2[nH]c(-c3cccc(Nc4cc(C(C)(C)CC)ccc4O/C(=C/C)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2[nH]c(-c3cccc(Nc4cc(C)cc5c(C)c(C(=O)O)oc45)c3C)nc2c1C(=O)OC1C(C)CC(C)CC1C.
What is the InChIKey of carbon dioxide;(E)-2-[2-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-(2-methylbutan-2-yl)phenoxy]but-2-enoic acid;7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid;sulfur dioxide?
The InChIKey is LRKGCWLKYAPADX-AGDNFPLNSA-N. The full InChI is InChI=1S/C37H43N5O5.C34H35N5O5.CO2.O2S/c1-9-29(35(43)44)46-30-15-14-25(37(6,7)10-2)19-27(30)39-26-13-11-12-24(18-26)33-40-34-31(28(38-8)20-42(34)41-33)36(45)47-32-22(4)16-21(3)17-23(32)5;1-16-11-18(3)28(19(4)12-16)44-34(42)27-26(35-7)15-39-32(27)37-31(38-39)22-9-8-10-24(20(22)5)36-25-14-17(2)13-23-21(6)29(33(40)41)43-30(23)25;2-1-3;1-3-2/h9,11-15,18-23,32,39H,10,16-17H2,1-7H3,(H,40,41)(H,43,44);8-10,13-16,18-19,28,36H,11-12H2,1-6H3,(H,37,38)(H,40,41);;/b29-9+;;;.
What are the key properties of carbon dioxide;(E)-2-[2-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-(2-methylbutan-2-yl)phenoxy]but-2-enoic acid;7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid;sulfur dioxide?
carbon dioxide;(E)-2-[2-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-(2-methylbutan-2-yl)phenoxy]but-2-enoic acid;7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid;sulfur dioxide has a molecular weight of 1339.54 g/mol, XLogP of 15.87, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(E)-2-[2-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-(2-methylbutan-2-yl)phenoxy]but-2-enoic acid;7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid;sulfur dioxide is sourced from PubChem (CID 54048787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).