(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide

C36H44F3N5O9S — CID 70790266

About (3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide

(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide (PubChem CID 70790266) has the molecular formula C36H44F3N5O9S and a molecular weight of 779.83 g/mol. Its IUPAC name is (3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
• PubChem CID: 70790266
• Molecular Formula: C36H44F3N5O9S
• Molecular Weight: 779.83 g/mol
• Exact Mass: 779.28
• IUPAC Name: (3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C\c1cc(OC(F)(F)F)c3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C36H44F3N5O9S/c1-5-21-18-35(21,32(47)43-54(49,50)23-10-11-23)42-29(45)26-17-22-19-44(26)31(46)28(34(2,3)4)41-33(48)51-14-8-6-7-9-20-15-25-24(12-13-40-30(25)52-22)27(16-20)53-36(37,38)39/h7,9,12-13,15-16,21-23,26,28H,5-6,8,10-11,14,17-19H2,1-4H3,(H,41,48)(H,42,45)(H,43,47)/b9-7-/t21-,22-,26+,28-,35-/m1/s1
• InChIKey: IRHSTNYTTFQHNZ-JCIKVYCOSA-N
• XLogP: 4.32
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	779.83
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?

The IUPAC name of (3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide (CID 70790266) is (3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C\c1cc(OC(F)(F)F)c3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?

The InChIKey is IRHSTNYTTFQHNZ-JCIKVYCOSA-N. The full InChI is InChI=1S/C36H44F3N5O9S/c1-5-21-18-35(21,32(47)43-54(49,50)23-10-11-23)42-29(45)26-17-22-19-44(26)31(46)28(34(2,3)4)41-33(48)51-14-8-6-7-9-20-15-25-24(12-13-40-30(25)52-22)27(16-20)53-36(37,38)39/h7,9,12-13,15-16,21-23,26,28H,5-6,8,10-11,14,17-19H2,1-4H3,(H,41,48)(H,42,45)(H,43,47)/b9-7-/t21-,22-,26+,28-,35-/m1/s1.

What are the key properties of (3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?

(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide has a molecular weight of 779.83 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-19-(trifluoromethoxy)-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide is sourced from PubChem (CID 70790266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).