(1R,14Z,18R,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxamide

C38H43F7N6O10S — CID 162541205

About (1R,14Z,18R,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxamide

(1R,14Z,18R,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxamide (PubChem CID 162541205) has the molecular formula C38H43F7N6O10S and a molecular weight of 908.85 g/mol. Its IUPAC name is (1R,14Z,18R,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxamide.

Molecular Properties

• Compound Name: (1R,14Z,18R,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxamide
• PubChem CID: 162541205
• Molecular Formula: C38H43F7N6O10S
• Molecular Weight: 908.85 g/mol
• Exact Mass: 908.26
• IUPAC Name: (1R,14Z,18R,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxamide
• SMILES: CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3cc(OC(F)(F)F)ccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C(F)F)N(C2)C1=O
• InChI: InChI=1S/C38H43F7N6O10S/c1-35(2,3)28-32(53)51-17-19(15-24(51)30(52)49-36(16-21(36)29(39)40)33(54)50-62(56,57)20-9-10-20)59-31-27(46-23-14-18(61-38(43,44)45)8-11-22(23)47-31)37(41,42)12-5-13-58-25-6-4-7-26(25)60-34(55)48-28/h5,8,11-12,14,19-21,24-26,28-29H,4,6-7,9-10,13,15-17H2,1-3H3,(H,48,55)(H,49,52)(H,50,54)/b12-5+/t19-,21+,24+,25-,26-,28-,36-/m1/s1
• InChIKey: DAJNTUDJQDNAJK-JKRPJDFVSA-N
• XLogP: 4.37
• TPSA: 204.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.85
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,14Z,18R,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxamide?

The IUPAC name of (1R,14Z,18R,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxamide (CID 162541205) is (1R,14Z,18R,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxamide.

What is the SMILES notation for (1R,14Z,18R,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxamide?

The canonical SMILES for (1R,14Z,18R,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxamide is CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3cc(OC(F)(F)F)ccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C(F)F)N(C2)C1=O.

What is the InChIKey of (1R,14Z,18R,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxamide?

The InChIKey is DAJNTUDJQDNAJK-JKRPJDFVSA-N. The full InChI is InChI=1S/C38H43F7N6O10S/c1-35(2,3)28-32(53)51-17-19(15-24(51)30(52)49-36(16-21(36)29(39)40)33(54)50-62(56,57)20-9-10-20)59-31-27(46-23-14-18(61-38(43,44)45)8-11-22(23)47-31)37(41,42)12-5-13-58-25-6-4-7-26(25)60-34(55)48-28/h5,8,11-12,14,19-21,24-26,28-29H,4,6-7,9-10,13,15-17H2,1-3H3,(H,48,55)(H,49,52)(H,50,54)/b12-5+/t19-,21+,24+,25-,26-,28-,36-/m1/s1.

What are the key properties of (1R,14Z,18R,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxamide?

(1R,14Z,18R,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxamide has a molecular weight of 908.85 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,14Z,18R,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxamide is sourced from PubChem (CID 162541205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).