(1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride

C77H90ClF14N11O21S2 — CID 157381669

About (1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride

(1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride (PubChem CID 157381669) has the molecular formula C77H90ClF14N11O21S2 and a molecular weight of 1871.18 g/mol. Its IUPAC name is (1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride
• PubChem CID: 157381669
• Molecular Formula: C77H90ClF14N11O21S2
• Molecular Weight: 1871.18 g/mol
• Exact Mass: 1869.52
• IUPAC Name: (1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride
• 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)C[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C(F)F)N(C2)C1=O.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)O)N(C2)C1=O.Cl.N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F
• InChI: InChI=1S/C39H44F7N5O10S.C30H33F5N4O8.C8H12F2N2O3S.ClH/c1-36(2,3)30-33(53)51-18-20(15-25(51)26(52)17-37(16-22(37)31(40)41)34(54)50-62(56,57)21-9-10-21)59-32-29(47-24-14-19(61-39(44,45)46)8-11-23(24)48-32)38(42,43)12-5-13-58-27-6-4-7-28(27)60-35(55)49-30;1-28(2,3)23-25(40)39-14-16(13-19(39)26(41)42)45-24-22(36-18-12-15(47-30(33,34)35)8-9-17(18)37-24)29(31,32)10-5-11-44-20-6-4-7-21(20)46-27(43)38-23;9-6(10)5-3-8(5,11)7(13)12-16(14,15)4-1-2-4;/h5,8,11-12,14,20-22,25,27-28,30-31H,4,6-7,9-10,13,15-18H2,1-3H3,(H,49,55)(H,50,54);5,8-10,12,16,19-21,23H,4,6-7,11,13-14H2,1-3H3,(H,38,43)(H,41,42);4-6H,1-3,11H2,(H,12,13);1H/b12-5-;10-5-;;/t20-,22+,25+,27-,28-,30-,37-;16-,19+,20-,21-,23-;5-,8+;/m110./s1
• InChIKey: RZORWENMKNYFCU-HBTOACBWSA-N
• XLogP: 10.16
• TPSA: 431.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1871.18
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride?

The IUPAC name of (1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride (CID 157381669) is (1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride.

What is the SMILES notation for (1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride?

The canonical SMILES for (1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride 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)C[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C(F)F)N(C2)C1=O.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)O)N(C2)C1=O.Cl.N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F.

What is the InChIKey of (1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride?

The InChIKey is RZORWENMKNYFCU-HBTOACBWSA-N. The full InChI is InChI=1S/C39H44F7N5O10S.C30H33F5N4O8.C8H12F2N2O3S.ClH/c1-36(2,3)30-33(53)51-18-20(15-25(51)26(52)17-37(16-22(37)31(40)41)34(54)50-62(56,57)21-9-10-21)59-32-29(47-24-14-19(61-39(44,45)46)8-11-23(24)48-32)38(42,43)12-5-13-58-27-6-4-7-28(27)60-35(55)49-30;1-28(2,3)23-25(40)39-14-16(13-19(39)26(41)42)45-24-22(36-18-12-15(47-30(33,34)35)8-9-17(18)37-24)29(31,32)10-5-11-44-20-6-4-7-21(20)46-27(43)38-23;9-6(10)5-3-8(5,11)7(13)12-16(14,15)4-1-2-4;/h5,8,11-12,14,20-22,25,27-28,30-31H,4,6-7,9-10,13,15-18H2,1-3H3,(H,49,55)(H,50,54);5,8-10,12,16,19-21,23H,4,6-7,11,13-14H2,1-3H3,(H,38,43)(H,41,42);4-6H,1-3,11H2,(H,12,13);1H/b12-5-;10-5-;;/t20-,22+,25+,27-,28-,30-,37-;16-,19+,20-,21-,23-;5-,8+;/m110./s1.

What are the key properties of (1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride?

(1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride has a molecular weight of 1871.18 g/mol, XLogP of 10.16, 14 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,14E,18R,22R,26S,29S)-26-tert-butyl-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-hexaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride is sourced from PubChem (CID 157381669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).