About (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
(2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 54362481) has the molecular formula C159H196N26O27S
and a molecular weight of 2935.54 g/mol. Its IUPAC name is (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
Frequently Asked Questions
What is the IUPAC name of (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 54362481) is (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OCCCCCCCC)c3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(CC=C)CC=C.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3C)[nH]n2c1OC(=O)N(CCC)CCC.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(C)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3ccc(C)c(NC(=O)C(C)Oc4ccc(C)cc4C)c3)[nH]n2c1OC=O.
What is the InChIKey of (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is UNLSOXLACHGVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N6O8S.C34H37N5O6.C30H35N5O4.C30H39N5O4.C22H29N5O5/c1-8-9-10-11-12-13-20-54-34-17-14-27(2)25-35(34)57-58(52)47-33-26-32(16-15-29(33)4)39-45-40-36(42(50)55-38-30(5)23-28(3)24-31(38)6)37(44-7)41(49(40)46-39)56-43(51)48-18-21-53-22-19-48;1-18-11-14-26(22(5)15-18)44-23(6)32(41)36-25-16-24(13-12-19(25)2)30-37-31-27(28(35-7)33(43-17-40)39(31)38-30)34(42)45-29-20(3)9-8-10-21(29)4;1-8-14-34(15-9-2)30(37)39-28-24(31-7)23(29(36)38-25-20(5)16-19(4)17-21(25)6)27-32-26(33-35(27)28)22-12-10-18(3)11-13-22;1-8-14-34(15-9-2)30(37)39-28-24(31-7)23(29(36)38-25-20(5)16-18(3)17-21(25)6)27-32-26(33-35(27)28)22-13-11-10-12-19(22)4;1-12-10-13(2)18(14(3)11-12)31-21(28)16-17(23-5)20(27-19(16)24-15(4)25-27)32-22(29)26-6-8-30-9-7-26/h14-17,25-26,28,30-31,38,47H,8-13,18-24H2,1-6H3,(H,45,46);11-17,20-21,23,29H,8-10H2,1-6H3,(H,36,41)(H,37,38);8-13,19-21,25H,1-2,14-17H2,3-6H3,(H,32,33);10-13,18,20-21,25H,8-9,14-17H2,1-6H3,(H,32,33);12-14,18H,6-11H2,1-4H3,(H,24,25).
What are the key properties of (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 2935.54 g/mol, XLogP of 33.30, 44 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 54362481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).