sodium;N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-(benzenesulfonyl)-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(3aS,6aR)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;molecular hydrogen;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate;hydroxide

C78H89N24NaO12S5 — CID 165022139

About sodium;N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-(benzenesulfonyl)-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(3aS,6aR)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;molecular hydrogen;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate;hydroxide

sodium;N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-(benzenesulfonyl)-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(3aS,6aR)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;molecular hydrogen;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate;hydroxide (PubChem CID 165022139) has the molecular formula C78H89N24NaO12S5 and a molecular weight of 1738.05 g/mol. Its IUPAC name is sodium;N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-(benzenesulfonyl)-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(3aS,6aR)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;molecular hydrogen;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate;hydroxide.

Molecular Properties

• Compound Name: sodium;N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-(benzenesulfonyl)-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(3aS,6aR)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;molecular hydrogen;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate;hydroxide
• PubChem CID: 165022139
• Molecular Formula: C78H89N24NaO12S5
• Molecular Weight: 1738.05 g/mol
• Exact Mass: 1736.56
• IUPAC Name: sodium;N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-(benzenesulfonyl)-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(3aS,6aR)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;molecular hydrogen;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate;hydroxide
• SMILES: COc1nsc(NC(=O)Oc2ccccc2)n1.[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(OC)ns3)C[C@@H]2C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(OC)ns3)C[C@@H]2C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1C[C@H]2CNC[C@H]2C1.[H][H].[H][H].[H][H].[H][H].[Na+].[OH-]
• InChI: InChI=1S/C26H26N8O4S2.C22H23N5O2S.C20H22N8O2S.C10H9N3O3S.Na.H2O.4H2/c1-27-21-13-28-23-20(9-10-34(23)40(36,37)19-7-5-4-6-8-19)22(21)32(2)18-11-16-14-33(15-17(16)12-18)26(35)30-25-29-24(38-3)31-39-25;1-23-20-14-25-22-19(8-9-27(22)30(28,29)18-6-4-3-5-7-18)21(20)26(2)17-10-15-12-24-13-16(15)11-17;1-21-15-8-23-17-14(4-5-22-17)16(15)27(2)13-6-11-9-28(10-12(11)7-13)20(29)25-19-24-18(30-3)26-31-19;1-15-8-11-9(17-13-8)12-10(14)16-7-5-3-2-4-6-7;;;;;;/h4-10,13,16-18H,11-12,14-15H2,2-3H3,(H,29,30,31,35);3-9,14-17,24H,10-13H2,2H3;4-5,8,11-13H,6-7,9-10H2,2-3H3,(H,22,23)(H,24,25,26,29);2-6H,1H3,(H,11,12,13,14);;1H2;4*1H/q;;;;+1;;;;;/p-1/t16-,17+,18?;15-,16+,17?;11-,12+,13?
• InChIKey: LIAZNCGSAPTGBI-ZWILUFKYSA-M
• XLogP: 10.64
• TPSA: 405.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 17
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1738.05
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-(benzenesulfonyl)-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(3aS,6aR)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;molecular hydrogen;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate;hydroxide?

The IUPAC name of sodium;N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-(benzenesulfonyl)-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(3aS,6aR)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;molecular hydrogen;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate;hydroxide (CID 165022139) is sodium;N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-(benzenesulfonyl)-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(3aS,6aR)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;molecular hydrogen;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate;hydroxide.

What is the SMILES notation for sodium;N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-(benzenesulfonyl)-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(3aS,6aR)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;molecular hydrogen;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate;hydroxide?

The canonical SMILES for sodium;N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-(benzenesulfonyl)-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(3aS,6aR)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;molecular hydrogen;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate;hydroxide is COc1nsc(NC(=O)Oc2ccccc2)n1.[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(OC)ns3)C[C@@H]2C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(OC)ns3)C[C@@H]2C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1C[C@H]2CNC[C@H]2C1.[H][H].[H][H].[H][H].[H][H].[Na+].[OH-].

What is the InChIKey of sodium;N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-(benzenesulfonyl)-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(3aS,6aR)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;molecular hydrogen;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate;hydroxide?

The InChIKey is LIAZNCGSAPTGBI-ZWILUFKYSA-M. The full InChI is InChI=1S/C26H26N8O4S2.C22H23N5O2S.C20H22N8O2S.C10H9N3O3S.Na.H2O.4H2/c1-27-21-13-28-23-20(9-10-34(23)40(36,37)19-7-5-4-6-8-19)22(21)32(2)18-11-16-14-33(15-17(16)12-18)26(35)30-25-29-24(38-3)31-39-25;1-23-20-14-25-22-19(8-9-27(22)30(28,29)18-6-4-3-5-7-18)21(20)26(2)17-10-15-12-24-13-16(15)11-17;1-21-15-8-23-17-14(4-5-22-17)16(15)27(2)13-6-11-9-28(10-12(11)7-13)20(29)25-19-24-18(30-3)26-31-19;1-15-8-11-9(17-13-8)12-10(14)16-7-5-3-2-4-6-7;;;;;;/h4-10,13,16-18H,11-12,14-15H2,2-3H3,(H,29,30,31,35);3-9,14-17,24H,10-13H2,2H3;4-5,8,11-13H,6-7,9-10H2,2-3H3,(H,22,23)(H,24,25,26,29);2-6H,1H3,(H,11,12,13,14);;1H2;4*1H/q;;;;+1;;;;;/p-1/t16-,17+,18?;15-,16+,17?;11-,12+,13?;;;;;;;.

What are the key properties of sodium;N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-(benzenesulfonyl)-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(3aS,6aR)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;molecular hydrogen;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate;hydroxide?

sodium;N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-(benzenesulfonyl)-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(3aS,6aR)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;molecular hydrogen;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate;hydroxide has a molecular weight of 1738.05 g/mol, XLogP of 10.64, 17 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-(benzenesulfonyl)-5-isocyano-N-methylpyrrolo[2,3-b]pyridin-4-amine;(3aS,6aR)-5-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;molecular hydrogen;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate;hydroxide is sourced from PubChem (CID 165022139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).