2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid;carbon monoxide;4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid;2-[[4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]benzoyl]amino]benzoic acid;4-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]pentanoic acid;sulfur dioxide

C146H165Cl2N21O28S2 — CID 91476768

About 2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid;carbon monoxide;4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid;2-[[4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]benzoyl]amino]benzoic acid;4-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]pentanoic acid;sulfur dioxide

2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid;carbon monoxide;4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid;2-[[4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]benzoyl]amino]benzoic acid;4-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]pentanoic acid;sulfur dioxide (PubChem CID 91476768) has the molecular formula C146H165Cl2N21O28S2 and a molecular weight of 2797.08 g/mol. Its IUPAC name is 2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid;carbon monoxide;4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid;2-[[4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]benzoyl]amino]benzoic acid;4-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]pentanoic acid;sulfur dioxide.

Molecular Properties

• Compound Name: 2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid;carbon monoxide;4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid;2-[[4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]benzoyl]amino]benzoic acid;4-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]pentanoic acid;sulfur dioxide
• PubChem CID: 91476768
• Molecular Formula: C146H165Cl2N21O28S2
• Molecular Weight: 2797.08 g/mol
• Exact Mass: 2794.10
• IUPAC Name: 2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid;carbon monoxide;4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid;2-[[4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]benzoyl]amino]benzoic acid;4-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]pentanoic acid;sulfur dioxide
• SMILES: O=S=O.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(Cl)c(Nc4cc(C)ccc4OCCCC(=O)O)c3)[nH]n2c1Cl.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(OC)c(Nc4cc(C)ccc4OC(CCCCCCCC)C(=O)O)c3)[nH]n2c1OC(=O)N(CC=C)CC=C.[C-]#[N+]c1cn2[nH]c(-c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OC(C)CCC(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[O+]
• InChI: InChI=1S/C47H60N6O8.C35H41N5O7S.C33H35Cl2N5O5.C30H29N5O5.CO.O2S/c1-10-13-14-15-16-17-18-38(45(54)55)59-37-21-19-29(4)27-34(37)49-35-28-33(20-22-36(35)58-9)42-50-43-39(46(56)60-41-31(6)25-30(5)26-32(41)7)40(48-8)44(53(43)51-42)61-47(57)52(23-11-2)24-12-3;1-19-8-12-28(45-24(6)10-13-30(41)42)29(16-19)47-48(44)39-26-17-25(11-9-21(26)3)33-37-34-31(27(36-7)18-40(34)38-33)35(43)46-32-22(4)14-20(2)15-23(32)5;1-17-8-11-25(44-12-6-7-26(41)42)24(15-17)37-23-16-21(9-10-22(23)34)31-38-32-27(28(36-5)30(35)40(32)39-31)33(43)45-29-19(3)13-18(2)14-20(29)4;1-16-13-17(2)25(18(3)14-16)40-30(39)24-23(31-4)15-35-27(24)33-26(34-35)19-9-11-20(12-10-19)28(36)32-22-8-6-5-7-21(22)29(37)38;1-2;1-3-2/h11-12,19-22,27-28,30-32,38,41,49H,2-3,10,13-18,23-26H2,1,4-7,9H3,(H,50,51)(H,54,55);8-9,11-12,16-18,20,22-24,32,39H,10,13-15H2,1-6H3,(H,37,38)(H,41,42);8-11,15-16,18-20,29,37H,6-7,12-14H2,1-4H3,(H,38,39)(H,41,42);5-12,15-18,25H,13-14H2,1-3H3,(H,32,36)(H,33,34)(H,37,38)
• InChIKey: KOTHICFPFPOIBC-UHFFFAOYSA-N
• XLogP: 32.41
• TPSA: 616.19 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 49
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2797.08
LogP ≤ 5	32.41
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

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'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid;carbon monoxide;4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid;2-[[4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]benzoyl]amino]benzoic acid;4-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]pentanoic acid;sulfur dioxide?

The IUPAC name of 2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid;carbon monoxide;4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid;2-[[4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]benzoyl]amino]benzoic acid;4-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]pentanoic acid;sulfur dioxide (CID 91476768) is 2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid;carbon monoxide;4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid;2-[[4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]benzoyl]amino]benzoic acid;4-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]pentanoic acid;sulfur dioxide.

What is the SMILES notation for 2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid;carbon monoxide;4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid;2-[[4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]benzoyl]amino]benzoic acid;4-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]pentanoic acid;sulfur dioxide?

The canonical SMILES for 2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid;carbon monoxide;4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid;2-[[4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]benzoyl]amino]benzoic acid;4-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]pentanoic acid;sulfur dioxide is O=S=O.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(Cl)c(Nc4cc(C)ccc4OCCCC(=O)O)c3)[nH]n2c1Cl.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(OC)c(Nc4cc(C)ccc4OC(CCCCCCCC)C(=O)O)c3)[nH]n2c1OC(=O)N(CC=C)CC=C.[C-]#[N+]c1cn2[nH]c(-c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OC(C)CCC(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[O+].

What is the InChIKey of 2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid;carbon monoxide;4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid;2-[[4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]benzoyl]amino]benzoic acid;4-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]pentanoic acid;sulfur dioxide?

The InChIKey is KOTHICFPFPOIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60N6O8.C35H41N5O7S.C33H35Cl2N5O5.C30H29N5O5.CO.O2S/c1-10-13-14-15-16-17-18-38(45(54)55)59-37-21-19-29(4)27-34(37)49-35-28-33(20-22-36(35)58-9)42-50-43-39(46(56)60-41-31(6)25-30(5)26-32(41)7)40(48-8)44(53(43)51-42)61-47(57)52(23-11-2)24-12-3;1-19-8-12-28(45-24(6)10-13-30(41)42)29(16-19)47-48(44)39-26-17-25(11-9-21(26)3)33-37-34-31(27(36-7)18-40(34)38-33)35(43)46-32-22(4)14-20(2)15-23(32)5;1-17-8-11-25(44-12-6-7-26(41)42)24(15-17)37-23-16-21(9-10-22(23)34)31-38-32-27(28(36-5)30(35)40(32)39-31)33(43)45-29-19(3)13-18(2)14-20(29)4;1-16-13-17(2)25(18(3)14-16)40-30(39)24-23(31-4)15-35-27(24)33-26(34-35)19-9-11-20(12-10-19)28(36)32-22-8-6-5-7-21(22)29(37)38;1-2;1-3-2/h11-12,19-22,27-28,30-32,38,41,49H,2-3,10,13-18,23-26H2,1,4-7,9H3,(H,50,51)(H,54,55);8-9,11-12,16-18,20,22-24,32,39H,10,13-15H2,1-6H3,(H,37,38)(H,41,42);8-11,15-16,18-20,29,37H,6-7,12-14H2,1-4H3,(H,38,39)(H,41,42);5-12,15-18,25H,13-14H2,1-3H3,(H,32,36)(H,33,34)(H,37,38);;.

What are the key properties of 2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid;carbon monoxide;4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid;2-[[4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]benzoyl]amino]benzoic acid;4-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]pentanoic acid;sulfur dioxide?

2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid;carbon monoxide;4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid;2-[[4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]benzoyl]amino]benzoic acid;4-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]pentanoic acid;sulfur dioxide has a molecular weight of 2797.08 g/mol, XLogP of 32.41, 49 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid;carbon monoxide;4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid;2-[[4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]benzoyl]amino]benzoic acid;4-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]pentanoic acid;sulfur dioxide is sourced from PubChem (CID 91476768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).