N-[(3aS,6aR)-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;tert-butyl (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-carboxylate;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate

C69H73ClN16O12S4 — CID 165035955

About N-[(3aS,6aR)-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;tert-butyl (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-carboxylate;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate

N-[(3aS,6aR)-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;tert-butyl (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-carboxylate;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate (PubChem CID 165035955) has the molecular formula C69H73ClN16O12S4 and a molecular weight of 1482.16 g/mol. Its IUPAC name is N-[(3aS,6aR)-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;tert-butyl (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-carboxylate;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate.

Molecular Properties

• Compound Name: N-[(3aS,6aR)-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;tert-butyl (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-carboxylate;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate
• PubChem CID: 165035955
• Molecular Formula: C69H73ClN16O12S4
• Molecular Weight: 1482.16 g/mol
• Exact Mass: 1480.42
• IUPAC Name: N-[(3aS,6aR)-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;tert-butyl (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-carboxylate;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate
• SMILES: COc1nsc(N)n1.COc1nsc(NC(=O)Oc2ccccc2)n1.O=C(Cl)Oc1ccccc1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1C[C@H]2CNC[C@H]2C1
• InChI: InChI=1S/C27H31N5O4S.C22H23N5O2S.C10H9N3O3S.C7H5ClO2.C3H5N3OS/c1-27(2,3)36-26(33)31-16-18-13-20(14-19(18)17-31)30(5)24-22-11-12-32(25(22)29-15-23(24)28-4)37(34,35)21-9-7-6-8-10-21;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;1-15-8-11-9(17-13-8)12-10(14)16-7-5-3-2-4-6-7;8-7(9)10-6-4-2-1-3-5-6;1-7-3-5-2(4)8-6-3/h6-12,15,18-20H,13-14,16-17H2,1-3,5H3;3-9,14-17,24H,10-13H2,2H3;2-6H,1H3,(H,11,12,13,14);1-5H;1H3,(H2,4,5,6)/t18-,19+,20?;15-,16+,17?
• InChIKey: NJOSSTQLZCYLJP-HPDMVKIJSA-N
• XLogP: 12.87
• TPSA: 321.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 13
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1482.16
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-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;tert-butyl (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-carboxylate;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate?

The IUPAC name of N-[(3aS,6aR)-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;tert-butyl (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-carboxylate;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate (CID 165035955) is N-[(3aS,6aR)-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;tert-butyl (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-carboxylate;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate.

What is the SMILES notation for N-[(3aS,6aR)-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;tert-butyl (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-carboxylate;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate?

The canonical SMILES for N-[(3aS,6aR)-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;tert-butyl (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-carboxylate;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate is COc1nsc(N)n1.COc1nsc(NC(=O)Oc2ccccc2)n1.O=C(Cl)Oc1ccccc1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1C[C@H]2CNC[C@H]2C1.

What is the InChIKey of N-[(3aS,6aR)-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;tert-butyl (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-carboxylate;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate?

The InChIKey is NJOSSTQLZCYLJP-HPDMVKIJSA-N. The full InChI is InChI=1S/C27H31N5O4S.C22H23N5O2S.C10H9N3O3S.C7H5ClO2.C3H5N3OS/c1-27(2,3)36-26(33)31-16-18-13-20(14-19(18)17-31)30(5)24-22-11-12-32(25(22)29-15-23(24)28-4)37(34,35)21-9-7-6-8-10-21;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;1-15-8-11-9(17-13-8)12-10(14)16-7-5-3-2-4-6-7;8-7(9)10-6-4-2-1-3-5-6;1-7-3-5-2(4)8-6-3/h6-12,15,18-20H,13-14,16-17H2,1-3,5H3;3-9,14-17,24H,10-13H2,2H3;2-6H,1H3,(H,11,12,13,14);1-5H;1H3,(H2,4,5,6)/t18-,19+,20?;15-,16+,17?;;;.

What are the key properties of N-[(3aS,6aR)-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;tert-butyl (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-carboxylate;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate?

N-[(3aS,6aR)-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;tert-butyl (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-carboxylate;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate has a molecular weight of 1482.16 g/mol, XLogP of 12.87, 13 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,6aR)-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;tert-butyl (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-carboxylate;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl N-(3-methoxy-1,2,4-thiadiazol-5-yl)carbamate is sourced from PubChem (CID 165035955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).