(1R,18R,22R,26S,30S)-26-tert-butyl-N-[(1R,2E)-2-(2,2-difluoroethylidene)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide

C44H60F2N6O9S — CID 162571844

About (1R,18R,22R,26S,30S)-26-tert-butyl-N-[(1R,2E)-2-(2,2-difluoroethylidene)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide

(1R,18R,22R,26S,30S)-26-tert-butyl-N-[(1R,2E)-2-(2,2-difluoroethylidene)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide (PubChem CID 162571844) has the molecular formula C44H60F2N6O9S and a molecular weight of 887.06 g/mol. Its IUPAC name is (1R,18R,22R,26S,30S)-26-tert-butyl-N-[(1R,2E)-2-(2,2-difluoroethylidene)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide.

Molecular Properties

• Compound Name: (1R,18R,22R,26S,30S)-26-tert-butyl-N-[(1R,2E)-2-(2,2-difluoroethylidene)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide
• PubChem CID: 162571844
• Molecular Formula: C44H60F2N6O9S
• Molecular Weight: 887.06 g/mol
• Exact Mass: 886.41
• IUPAC Name: (1R,18R,22R,26S,30S)-26-tert-butyl-N-[(1R,2E)-2-(2,2-difluoroethylidene)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide
• SMILES: CC[C@H]1C(C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C/C2=C\C(F)F)N2C[C@@H]1Oc1nc3cc(OC)ccc3nc1CCCCC[C@@H]1CCC[C@@]1(C)OC(=O)N[C@@H](C(C)(C)C)C2=O
• InChI: InChI=1S/C44H60F2N6O9S/c1-8-28-32-24-52(34(28)36(53)50-44(23-26(44)21-33(45)46)39(55)51-62(57,58)42(5)19-20-42)38(54)35(41(2,3)4)49-40(56)61-43(6)18-12-14-25(43)13-10-9-11-15-30-37(60-32)48-31-22-27(59-7)16-17-29(31)47-30/h16-17,21-22,25,28,32-35H,8-15,18-20,23-24H2,1-7H3,(H,49,56)(H,50,53)(H,51,55)/b26-21+/t25-,28-,32+,34?,35-,43-,44-/m1/s1
• InChIKey: RHACQCZGXAKIDN-PDFRXTTPSA-N
• XLogP: 5.89
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.06
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,18R,22R,26S,30S)-26-tert-butyl-N-[(1R,2E)-2-(2,2-difluoroethylidene)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide?

The IUPAC name of (1R,18R,22R,26S,30S)-26-tert-butyl-N-[(1R,2E)-2-(2,2-difluoroethylidene)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide (CID 162571844) is (1R,18R,22R,26S,30S)-26-tert-butyl-N-[(1R,2E)-2-(2,2-difluoroethylidene)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide.

What is the SMILES notation for (1R,18R,22R,26S,30S)-26-tert-butyl-N-[(1R,2E)-2-(2,2-difluoroethylidene)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide?

The canonical SMILES for (1R,18R,22R,26S,30S)-26-tert-butyl-N-[(1R,2E)-2-(2,2-difluoroethylidene)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide is CC[C@H]1C(C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C/C2=C\C(F)F)N2C[C@@H]1Oc1nc3cc(OC)ccc3nc1CCCCC[C@@H]1CCC[C@@]1(C)OC(=O)N[C@@H](C(C)(C)C)C2=O.

What is the InChIKey of (1R,18R,22R,26S,30S)-26-tert-butyl-N-[(1R,2E)-2-(2,2-difluoroethylidene)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide?

The InChIKey is RHACQCZGXAKIDN-PDFRXTTPSA-N. The full InChI is InChI=1S/C44H60F2N6O9S/c1-8-28-32-24-52(34(28)36(53)50-44(23-26(44)21-33(45)46)39(55)51-62(57,58)42(5)19-20-42)38(54)35(41(2,3)4)49-40(56)61-43(6)18-12-14-25(43)13-10-9-11-15-30-37(60-32)48-31-22-27(59-7)16-17-29(31)47-30/h16-17,21-22,25,28,32-35H,8-15,18-20,23-24H2,1-7H3,(H,49,56)(H,50,53)(H,51,55)/b26-21+/t25-,28-,32+,34?,35-,43-,44-/m1/s1.

What are the key properties of (1R,18R,22R,26S,30S)-26-tert-butyl-N-[(1R,2E)-2-(2,2-difluoroethylidene)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide?

(1R,18R,22R,26S,30S)-26-tert-butyl-N-[(1R,2E)-2-(2,2-difluoroethylidene)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide has a molecular weight of 887.06 g/mol, XLogP of 5.89, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,22R,26S,30S)-26-tert-butyl-N-[(1R,2E)-2-(2,2-difluoroethylidene)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-30-ethyl-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide is sourced from PubChem (CID 162571844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).