(1R,18R,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-19-ethyl-7-fluoro-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

C41H55F3N6O8S — CID 144710392

About (1R,18R,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-19-ethyl-7-fluoro-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,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-19-ethyl-7-fluoro-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 144710392) has the molecular formula C41H55F3N6O8S and a molecular weight of 848.99 g/mol. Its IUPAC name is (1R,18R,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-19-ethyl-7-fluoro-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,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-19-ethyl-7-fluoro-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: 144710392
• Molecular Formula: C41H55F3N6O8S
• Molecular Weight: 848.99 g/mol
• Exact Mass: 848.38
• IUPAC Name: (1R,18R,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-19-ethyl-7-fluoro-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]1CC[C@H]2OC(=O)N[C@@H](C(C)(C)C)C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)Oc3nc4cc(F)ccc4nc3CCCCC[C@H]12
• InChI: InChI=1S/C41H55F3N6O8S/c1-6-22-12-15-31-25(22)10-8-7-9-11-28-35(46-29-18-23(42)13-14-27(29)45-28)57-24-19-30(50(21-24)36(52)32(39(2,3)4)47-38(54)58-31)34(51)48-41(20-26(41)33(43)44)37(53)49-59(55,56)40(5)16-17-40/h13-14,18,22,24-26,30-33H,6-12,15-17,19-21H2,1-5H3,(H,47,54)(H,48,51)(H,49,53)/t22-,24+,25+,26-,30-,31+,32+,41+/m0/s1
• InChIKey: WFKOQBUBOYLVRJ-VPPOUYIWSA-N
• XLogP: 5.32
• TPSA: 185.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.99
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,18R,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-19-ethyl-7-fluoro-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,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-19-ethyl-7-fluoro-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 144710392) is (1R,18R,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-19-ethyl-7-fluoro-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,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-19-ethyl-7-fluoro-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,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-19-ethyl-7-fluoro-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]1CC[C@H]2OC(=O)N[C@@H](C(C)(C)C)C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)Oc3nc4cc(F)ccc4nc3CCCCC[C@H]12.

What is the InChIKey of (1R,18R,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-19-ethyl-7-fluoro-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 WFKOQBUBOYLVRJ-VPPOUYIWSA-N. The full InChI is InChI=1S/C41H55F3N6O8S/c1-6-22-12-15-31-25(22)10-8-7-9-11-28-35(46-29-18-23(42)13-14-27(29)45-28)57-24-19-30(50(21-24)36(52)32(39(2,3)4)47-38(54)58-31)34(51)48-41(20-26(41)33(43)44)37(53)49-59(55,56)40(5)16-17-40/h13-14,18,22,24-26,30-33H,6-12,15-17,19-21H2,1-5H3,(H,47,54)(H,48,51)(H,49,53)/t22-,24+,25+,26-,30-,31+,32+,41+/m0/s1.

What are the key properties of (1R,18R,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-19-ethyl-7-fluoro-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,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-19-ethyl-7-fluoro-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 848.99 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-19-ethyl-7-fluoro-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 144710392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).