2-[2-[[5-[6-isocyano-7-[5-methyl-2,8-bis(1-methylcyclopropyl)cyclooctyl]oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]carbamoylamino]-4-methylphenoxy]octanoic acid;sulfur dioxide;(2,4,6-trimethylcyclohexyl) 2-[4-[2-(4-hydroxyphenoxy)sulfinylanilino]phenyl]-6-isocyano-5-(2-methoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C134H156F3N17O24S3 — CID 91281153

About 2-[2-[[5-[6-isocyano-7-[5-methyl-2,8-bis(1-methylcyclopropyl)cyclooctyl]oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]carbamoylamino]-4-methylphenoxy]octanoic acid;sulfur dioxide;(2,4,6-trimethylcyclohexyl) 2-[4-[2-(4-hydroxyphenoxy)sulfinylanilino]phenyl]-6-isocyano-5-(2-methoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

2-[2-[[5-[6-isocyano-7-[5-methyl-2,8-bis(1-methylcyclopropyl)cyclooctyl]oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]carbamoylamino]-4-methylphenoxy]octanoic acid;sulfur dioxide;(2,4,6-trimethylcyclohexyl) 2-[4-[2-(4-hydroxyphenoxy)sulfinylanilino]phenyl]-6-isocyano-5-(2-methoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 91281153) has the molecular formula C134H156F3N17O24S3 and a molecular weight of 2542.01 g/mol. Its IUPAC name is 2-[2-[[5-[6-isocyano-7-[5-methyl-2,8-bis(1-methylcyclopropyl)cyclooctyl]oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]carbamoylamino]-4-methylphenoxy]octanoic acid;sulfur dioxide;(2,4,6-trimethylcyclohexyl) 2-[4-[2-(4-hydroxyphenoxy)sulfinylanilino]phenyl]-6-isocyano-5-(2-methoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: 2-[2-[[5-[6-isocyano-7-[5-methyl-2,8-bis(1-methylcyclopropyl)cyclooctyl]oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]carbamoylamino]-4-methylphenoxy]octanoic acid;sulfur dioxide;(2,4,6-trimethylcyclohexyl) 2-[4-[2-(4-hydroxyphenoxy)sulfinylanilino]phenyl]-6-isocyano-5-(2-methoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 91281153
• Molecular Formula: C134H156F3N17O24S3
• Molecular Weight: 2542.01 g/mol
• Exact Mass: 2540.06
• IUPAC Name: 2-[2-[[5-[6-isocyano-7-[5-methyl-2,8-bis(1-methylcyclopropyl)cyclooctyl]oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]carbamoylamino]-4-methylphenoxy]octanoic acid;sulfur dioxide;(2,4,6-trimethylcyclohexyl) 2-[4-[2-(4-hydroxyphenoxy)sulfinylanilino]phenyl]-6-isocyano-5-(2-methoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: O=S=O.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(Nc4ccccc4S(=O)Oc4ccc(O)cc4)cc3)[nH]n2c1OC(=O)c1ccccc1OC.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NC(=O)Nc4cc(C)ccc4OC(CCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C2(C)CC2)CCC(C)CCC1C1(C)CC1.[C-]#[N+]c1cn2[nH]c(-c3ccc(OCC)c(NS(=O)Oc4cc(C)ccc4OC(CCCCCCCC)C(=O)NC(=O)C(F)(F)F)c3)nc2c1C(=O)OC1C(C)CCC(C)CCC1C
• InChI: InChI=1S/C47H60N6O6.C45H57F3N6O8S.C42H39N5O8S.O2S/c1-8-9-10-11-12-38(43(54)55)58-37-20-15-29(3)25-35(37)50-45(57)49-34-26-31(17-16-30(34)4)41-51-42-39(36(48-7)27-53(42)52-41)44(56)59-40-32(46(5)21-22-46)18-13-28(2)14-19-33(40)47(6)23-24-47;1-8-10-11-12-13-14-15-36(42(55)51-44(57)45(46,47)48)60-35-22-18-28(4)24-37(35)62-63(58)53-32-25-31(21-23-34(32)59-9-2)40-50-41-38(33(49-7)26-54(41)52-40)43(56)61-39-29(5)19-16-27(3)17-20-30(39)6;1-24-22-25(2)37(26(3)23-24)53-42(50)35-36(43-4)40(54-41(49)31-10-6-8-12-33(31)52-5)47-39(35)45-38(46-47)27-14-16-28(17-15-27)44-32-11-7-9-13-34(32)56(51)55-30-20-18-29(48)19-21-30;1-3-2/h15-17,20,25-28,32-33,38,40H,8-14,18-19,21-24H2,1-6H3,(H,51,52)(H,54,55)(H2,49,50,57);18,21-27,29-30,36,39,53H,8-17,19-20H2,1-6H3,(H,50,52)(H,51,55,57);6-21,24-26,37,44,48H,22-23H2,1-3,5H3,(H,45,46)
• InChIKey: SFTCOYXHHCOMTB-UHFFFAOYSA-N
• XLogP: 30.10
• TPSA: 510.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 45
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2542.01
LogP ≤ 5	30.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[6-isocyano-7-[5-methyl-2,8-bis(1-methylcyclopropyl)cyclooctyl]oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]carbamoylamino]-4-methylphenoxy]octanoic acid;sulfur dioxide;(2,4,6-trimethylcyclohexyl) 2-[4-[2-(4-hydroxyphenoxy)sulfinylanilino]phenyl]-6-isocyano-5-(2-methoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of 2-[2-[[5-[6-isocyano-7-[5-methyl-2,8-bis(1-methylcyclopropyl)cyclooctyl]oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]carbamoylamino]-4-methylphenoxy]octanoic acid;sulfur dioxide;(2,4,6-trimethylcyclohexyl) 2-[4-[2-(4-hydroxyphenoxy)sulfinylanilino]phenyl]-6-isocyano-5-(2-methoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 91281153) is 2-[2-[[5-[6-isocyano-7-[5-methyl-2,8-bis(1-methylcyclopropyl)cyclooctyl]oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]carbamoylamino]-4-methylphenoxy]octanoic acid;sulfur dioxide;(2,4,6-trimethylcyclohexyl) 2-[4-[2-(4-hydroxyphenoxy)sulfinylanilino]phenyl]-6-isocyano-5-(2-methoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for 2-[2-[[5-[6-isocyano-7-[5-methyl-2,8-bis(1-methylcyclopropyl)cyclooctyl]oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]carbamoylamino]-4-methylphenoxy]octanoic acid;sulfur dioxide;(2,4,6-trimethylcyclohexyl) 2-[4-[2-(4-hydroxyphenoxy)sulfinylanilino]phenyl]-6-isocyano-5-(2-methoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for 2-[2-[[5-[6-isocyano-7-[5-methyl-2,8-bis(1-methylcyclopropyl)cyclooctyl]oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]carbamoylamino]-4-methylphenoxy]octanoic acid;sulfur dioxide;(2,4,6-trimethylcyclohexyl) 2-[4-[2-(4-hydroxyphenoxy)sulfinylanilino]phenyl]-6-isocyano-5-(2-methoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is O=S=O.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(Nc4ccccc4S(=O)Oc4ccc(O)cc4)cc3)[nH]n2c1OC(=O)c1ccccc1OC.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NC(=O)Nc4cc(C)ccc4OC(CCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C2(C)CC2)CCC(C)CCC1C1(C)CC1.[C-]#[N+]c1cn2[nH]c(-c3ccc(OCC)c(NS(=O)Oc4cc(C)ccc4OC(CCCCCCCC)C(=O)NC(=O)C(F)(F)F)c3)nc2c1C(=O)OC1C(C)CCC(C)CCC1C.

What is the InChIKey of 2-[2-[[5-[6-isocyano-7-[5-methyl-2,8-bis(1-methylcyclopropyl)cyclooctyl]oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]carbamoylamino]-4-methylphenoxy]octanoic acid;sulfur dioxide;(2,4,6-trimethylcyclohexyl) 2-[4-[2-(4-hydroxyphenoxy)sulfinylanilino]phenyl]-6-isocyano-5-(2-methoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is SFTCOYXHHCOMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60N6O6.C45H57F3N6O8S.C42H39N5O8S.O2S/c1-8-9-10-11-12-38(43(54)55)58-37-20-15-29(3)25-35(37)50-45(57)49-34-26-31(17-16-30(34)4)41-51-42-39(36(48-7)27-53(42)52-41)44(56)59-40-32(46(5)21-22-46)18-13-28(2)14-19-33(40)47(6)23-24-47;1-8-10-11-12-13-14-15-36(42(55)51-44(57)45(46,47)48)60-35-22-18-28(4)24-37(35)62-63(58)53-32-25-31(21-23-34(32)59-9-2)40-50-41-38(33(49-7)26-54(41)52-40)43(56)61-39-29(5)19-16-27(3)17-20-30(39)6;1-24-22-25(2)37(26(3)23-24)53-42(50)35-36(43-4)40(54-41(49)31-10-6-8-12-33(31)52-5)47-39(35)45-38(46-47)27-14-16-28(17-15-27)44-32-11-7-9-13-34(32)56(51)55-30-20-18-29(48)19-21-30;1-3-2/h15-17,20,25-28,32-33,38,40H,8-14,18-19,21-24H2,1-6H3,(H,51,52)(H,54,55)(H2,49,50,57);18,21-27,29-30,36,39,53H,8-17,19-20H2,1-6H3,(H,50,52)(H,51,55,57);6-21,24-26,37,44,48H,22-23H2,1-3,5H3,(H,45,46);.

What are the key properties of 2-[2-[[5-[6-isocyano-7-[5-methyl-2,8-bis(1-methylcyclopropyl)cyclooctyl]oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]carbamoylamino]-4-methylphenoxy]octanoic acid;sulfur dioxide;(2,4,6-trimethylcyclohexyl) 2-[4-[2-(4-hydroxyphenoxy)sulfinylanilino]phenyl]-6-isocyano-5-(2-methoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

2-[2-[[5-[6-isocyano-7-[5-methyl-2,8-bis(1-methylcyclopropyl)cyclooctyl]oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]carbamoylamino]-4-methylphenoxy]octanoic acid;sulfur dioxide;(2,4,6-trimethylcyclohexyl) 2-[4-[2-(4-hydroxyphenoxy)sulfinylanilino]phenyl]-6-isocyano-5-(2-methoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 2542.01 g/mol, XLogP of 30.10, 45 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-[6-isocyano-7-[5-methyl-2,8-bis(1-methylcyclopropyl)cyclooctyl]oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]carbamoylamino]-4-methylphenoxy]octanoic acid;sulfur dioxide;(2,4,6-trimethylcyclohexyl) 2-[4-[2-(4-hydroxyphenoxy)sulfinylanilino]phenyl]-6-isocyano-5-(2-methoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 91281153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).