(1R,2R)-1-[2-[(3R,5S,8S,16E)-8-tert-butyl-7,10-dioxo-20-(trifluoromethoxy)-2,11-dioxa-6,24-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C39H46F3N3O9S — CID 58128028

About (1R,2R)-1-[2-[(3R,5S,8S,16E)-8-tert-butyl-7,10-dioxo-20-(trifluoromethoxy)-2,11-dioxa-6,24-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

(1R,2R)-1-[2-[(3R,5S,8S,16E)-8-tert-butyl-7,10-dioxo-20-(trifluoromethoxy)-2,11-dioxa-6,24-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 58128028) has the molecular formula C39H46F3N3O9S and a molecular weight of 789.87 g/mol. Its IUPAC name is (1R,2R)-1-[2-[(3R,5S,8S,16E)-8-tert-butyl-7,10-dioxo-20-(trifluoromethoxy)-2,11-dioxa-6,24-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2R)-1-[2-[(3R,5S,8S,16E)-8-tert-butyl-7,10-dioxo-20-(trifluoromethoxy)-2,11-dioxa-6,24-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 58128028
• Molecular Formula: C39H46F3N3O9S
• Molecular Weight: 789.87 g/mol
• Exact Mass: 789.29
• IUPAC Name: (1R,2R)-1-[2-[(3R,5S,8S,16E)-8-tert-butyl-7,10-dioxo-20-(trifluoromethoxy)-2,11-dioxa-6,24-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCCCC/C=C\c1cc(OC(F)(F)F)c3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H46F3N3O9S/c1-5-24-20-38(24,36(49)44-55(50,51)26-11-12-26)21-31(46)30-18-25-22-45(30)35(48)29(37(2,3)4)19-33(47)52-15-9-7-6-8-10-23-16-28-27(13-14-43-34(28)53-25)32(17-23)54-39(40,41)42/h5,8,10,13-14,16-17,24-26,29-30H,1,6-7,9,11-12,15,18-22H2,2-4H3,(H,44,49)/b10-8-/t24-,25+,29+,30-,38+/m0/s1
• InChIKey: KOFAXBFLAPLEBQ-MFMNMULBSA-N
• XLogP: 6.03
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.87
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[2-[(3R,5S,8S,16E)-8-tert-butyl-7,10-dioxo-20-(trifluoromethoxy)-2,11-dioxa-6,24-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of (1R,2R)-1-[2-[(3R,5S,8S,16E)-8-tert-butyl-7,10-dioxo-20-(trifluoromethoxy)-2,11-dioxa-6,24-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 58128028) is (1R,2R)-1-[2-[(3R,5S,8S,16E)-8-tert-butyl-7,10-dioxo-20-(trifluoromethoxy)-2,11-dioxa-6,24-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2R)-1-[2-[(3R,5S,8S,16E)-8-tert-butyl-7,10-dioxo-20-(trifluoromethoxy)-2,11-dioxa-6,24-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for (1R,2R)-1-[2-[(3R,5S,8S,16E)-8-tert-butyl-7,10-dioxo-20-(trifluoromethoxy)-2,11-dioxa-6,24-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCCCC/C=C\c1cc(OC(F)(F)F)c3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,2R)-1-[2-[(3R,5S,8S,16E)-8-tert-butyl-7,10-dioxo-20-(trifluoromethoxy)-2,11-dioxa-6,24-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is KOFAXBFLAPLEBQ-MFMNMULBSA-N. The full InChI is InChI=1S/C39H46F3N3O9S/c1-5-24-20-38(24,36(49)44-55(50,51)26-11-12-26)21-31(46)30-18-25-22-45(30)35(48)29(37(2,3)4)19-33(47)52-15-9-7-6-8-10-23-16-28-27(13-14-43-34(28)53-25)32(17-23)54-39(40,41)42/h5,8,10,13-14,16-17,24-26,29-30H,1,6-7,9,11-12,15,18-22H2,2-4H3,(H,44,49)/b10-8-/t24-,25+,29+,30-,38+/m0/s1.

What are the key properties of (1R,2R)-1-[2-[(3R,5S,8S,16E)-8-tert-butyl-7,10-dioxo-20-(trifluoromethoxy)-2,11-dioxa-6,24-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

(1R,2R)-1-[2-[(3R,5S,8S,16E)-8-tert-butyl-7,10-dioxo-20-(trifluoromethoxy)-2,11-dioxa-6,24-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 789.87 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-1-[2-[(3R,5S,8S,16E)-8-tert-butyl-7,10-dioxo-20-(trifluoromethoxy)-2,11-dioxa-6,24-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 58128028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).