dipotassium;hydride;methyl 5-[[(3aR,6aS)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-[[(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate);methyl 5-amino-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;molecular hydrogen;oxido formate

C86H141K2N29O20S6 — CID 165018845

IUPACdipotassium;hydride;methyl 5-[[(3aR,6aS)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-[[(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate);methyl 5-amino-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;molecular hydrogen;oxido formate
SMILESCOC(=O)c1nsc(CC(=O)Oc2ccccc2)n1.COC(=O)c1nsc(N)n1.O=CO[O-].[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(C(=O)OC)ns3)C[C@@H]2C1.[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(C(=O)OC)ns3)C[C@@H]2C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(C(=O)OC)ns3)C[C@@H]2C1.[H-].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[K+].[K+]
InChIInChI=1S/C27H26N8O5S2.2C21H22N8O3S.C12H10N2O4S.C4H5N3O2S.CH2O3.2K.27H2.H/c1-28-21-13-29-24-20(9-10-35(24)42(38,39)19-7-5-4-6-8-19)22(21)33(2)18-11-16-14-34(15-17(16)12-18)27(37)31-26-30-23(32-41-26)25(36)40-3;2*1-22-15-8-24-17-14(4-5-23-17)16(15)28(2)13-6-11-9-29(10-12(11)7-13)21(31)26-20-25-18(27-33-20)19(30)32-3;1-17-12(16)11-13-9(19-14-11)7-10(15)18-8-5-3-2-4-6-8;1-9-3(8)2-6-4(5)10-7-2;2-1-4-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-10,13,16-18H,11-12,14-15H2,2-3H3,(H,30,31,32,37);2*4-5,8,11-13H,6-7,9-10H2,2-3H3,(H,23,24)(H,25,26,27,31);2-6H,7H2,1H3;1H3,(H2,5,6,7);1,3H;;;27*1H;/q;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/p-1/t16-,17+,18?;2*11-,12+,13?;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyXRMPXIQPJHQGGX-ZIBBMHGYSA-M
MW2171.85 g/mol
LogP10.68
Rot. Bonds20

About dipotassium;hydride;methyl 5-[[(3aR,6aS)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-[[(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate);methyl 5-amino-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;molecular hydrogen;oxido formate

dipotassium;hydride;methyl 5-[[(3aR,6aS)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-[[(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate);methyl 5-amino-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;molecular hydrogen;oxido formate (PubChem CID 165018845) has the molecular formula C86H141K2N29O20S6 and a molecular weight of 2171.85 g/mol. Its IUPAC name is dipotassium;hydride;methyl 5-[[(3aR,6aS)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-[[(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate);methyl 5-amino-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;molecular hydrogen;oxido formate.

Molecular Properties

Compound Namedipotassium;hydride;methyl 5-[[(3aR,6aS)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-[[(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate);methyl 5-amino-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;molecular hydrogen;oxido formate
PubChem CID165018845
Molecular FormulaC86H141K2N29O20S6
Molecular Weight2171.85 g/mol
Exact Mass2169.85
IUPAC Namedipotassium;hydride;methyl 5-[[(3aR,6aS)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-[[(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate);methyl 5-amino-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;molecular hydrogen;oxido formate
SMILESCOC(=O)c1nsc(CC(=O)Oc2ccccc2)n1.COC(=O)c1nsc(N)n1.O=CO[O-].[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(C(=O)OC)ns3)C[C@@H]2C1.[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(C(=O)OC)ns3)C[C@@H]2C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(C(=O)OC)ns3)C[C@@H]2C1.[H-].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[K+].[K+]
InChIInChI=1S/C27H26N8O5S2.2C21H22N8O3S.C12H10N2O4S.C4H5N3O2S.CH2O3.2K.27H2.H/c1-28-21-13-29-24-20(9-10-35(24)42(38,39)19-7-5-4-6-8-19)22(21)33(2)18-11-16-14-34(15-17(16)12-18)27(37)31-26-30-23(32-41-26)25(36)40-3;2*1-22-15-8-24-17-14(4-5-23-17)16(15)28(2)13-6-11-9-29(10-12(11)7-13)21(31)26-20-25-18(27-33-20)19(30)32-3;1-17-12(16)11-13-9(19-14-11)7-10(15)18-8-5-3-2-4-6-8;1-9-3(8)2-6-4(5)10-7-2;2-1-4-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-10,13,16-18H,11-12,14-15H2,2-3H3,(H,30,31,32,37);2*4-5,8,11-13H,6-7,9-10H2,2-3H3,(H,23,24)(H,25,26,27,31);2-6H,7H2,1H3;1H3,(H2,5,6,7);1,3H;;;27*1H;/q;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/p-1/t16-,17+,18?;2*11-,12+,13?;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyXRMPXIQPJHQGGX-ZIBBMHGYSA-M
XLogP10.68
TPSA591.22 Ų
H-Bond Donors6
H-Bond Acceptors43
Rotatable Bonds20
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002171.85
LogP ≤ 510.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1043

Analyze dipotassium;hydride;methyl 5-[[(3aR,6aS)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-[[(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate);methyl 5-amino-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;molecular hydrogen;oxido formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;hydride;methyl 5-[[(3aR,6aS)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-[[(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate);methyl 5-amino-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;molecular hydrogen;oxido formate?
The IUPAC name of dipotassium;hydride;methyl 5-[[(3aR,6aS)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-[[(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate);methyl 5-amino-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;molecular hydrogen;oxido formate (CID 165018845) is dipotassium;hydride;methyl 5-[[(3aR,6aS)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-[[(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate);methyl 5-amino-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;molecular hydrogen;oxido formate.
What is the SMILES notation for dipotassium;hydride;methyl 5-[[(3aR,6aS)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-[[(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate);methyl 5-amino-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;molecular hydrogen;oxido formate?
The canonical SMILES for dipotassium;hydride;methyl 5-[[(3aR,6aS)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-[[(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate);methyl 5-amino-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;molecular hydrogen;oxido formate is COC(=O)c1nsc(CC(=O)Oc2ccccc2)n1.COC(=O)c1nsc(N)n1.O=CO[O-].[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(C(=O)OC)ns3)C[C@@H]2C1.[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(C(=O)OC)ns3)C[C@@H]2C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(C(=O)OC)ns3)C[C@@H]2C1.[H-].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[K+].[K+].
What is the InChIKey of dipotassium;hydride;methyl 5-[[(3aR,6aS)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-[[(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate);methyl 5-amino-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;molecular hydrogen;oxido formate?
The InChIKey is XRMPXIQPJHQGGX-ZIBBMHGYSA-M. The full InChI is InChI=1S/C27H26N8O5S2.2C21H22N8O3S.C12H10N2O4S.C4H5N3O2S.CH2O3.2K.27H2.H/c1-28-21-13-29-24-20(9-10-35(24)42(38,39)19-7-5-4-6-8-19)22(21)33(2)18-11-16-14-34(15-17(16)12-18)27(37)31-26-30-23(32-41-26)25(36)40-3;2*1-22-15-8-24-17-14(4-5-23-17)16(15)28(2)13-6-11-9-29(10-12(11)7-13)21(31)26-20-25-18(27-33-20)19(30)32-3;1-17-12(16)11-13-9(19-14-11)7-10(15)18-8-5-3-2-4-6-8;1-9-3(8)2-6-4(5)10-7-2;2-1-4-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-10,13,16-18H,11-12,14-15H2,2-3H3,(H,30,31,32,37);2*4-5,8,11-13H,6-7,9-10H2,2-3H3,(H,23,24)(H,25,26,27,31);2-6H,7H2,1H3;1H3,(H2,5,6,7);1,3H;;;27*1H;/q;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/p-1/t16-,17+,18?;2*11-,12+,13?;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of dipotassium;hydride;methyl 5-[[(3aR,6aS)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-[[(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate);methyl 5-amino-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;molecular hydrogen;oxido formate?
dipotassium;hydride;methyl 5-[[(3aR,6aS)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-[[(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate);methyl 5-amino-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;molecular hydrogen;oxido formate has a molecular weight of 2171.85 g/mol, XLogP of 10.68, 20 rotatable bonds, 6 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;hydride;methyl 5-[[(3aR,6aS)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-[[(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate);methyl 5-amino-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;molecular hydrogen;oxido formate is sourced from PubChem (CID 165018845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).