(3R,5S,8R,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-8-(trifluoromethyl)-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide

C33H38F3N5O6S — CID 67402789

About (3R,5S,8R,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-8-(trifluoromethyl)-2-oxa-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,8R,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-8-(trifluoromethyl)-2-oxa-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 67402789) has the molecular formula C33H38F3N5O6S and a molecular weight of 689.76 g/mol. Its IUPAC name is (3R,5S,8R,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-8-(trifluoromethyl)-2-oxa-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,8R,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-8-(trifluoromethyl)-2-oxa-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: 67402789
• Molecular Formula: C33H38F3N5O6S
• Molecular Weight: 689.76 g/mol
• Exact Mass: 689.25
• IUPAC Name: (3R,5S,8R,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-8-(trifluoromethyl)-2-oxa-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: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(F)(F)F)NCCCCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C33H38F3N5O6S/c1-2-22-18-32(22,31(44)40-48(45,46)24-11-12-24)39-28(42)26-17-23-19-41(26)30(43)27(33(34,35)36)37-14-7-5-3-4-6-8-20-9-10-21-13-15-38-29(47-23)25(21)16-20/h2,6,8-10,13,15-16,22-24,26-27,37H,1,3-5,7,11-12,14,17-19H2,(H,39,42)(H,40,44)/b8-6-/t22-,23-,26+,27-,32-/m1/s1
• InChIKey: BGYRUDKKZOTYRS-SDRWOILKSA-N
• XLogP: 3.36
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.76
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-8-(trifluoromethyl)-2-oxa-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,8R,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-8-(trifluoromethyl)-2-oxa-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 67402789) is (3R,5S,8R,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-8-(trifluoromethyl)-2-oxa-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,8R,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-8-(trifluoromethyl)-2-oxa-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,8R,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-8-(trifluoromethyl)-2-oxa-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 C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(F)(F)F)NCCCCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8R,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-8-(trifluoromethyl)-2-oxa-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 BGYRUDKKZOTYRS-SDRWOILKSA-N. The full InChI is InChI=1S/C33H38F3N5O6S/c1-2-22-18-32(22,31(44)40-48(45,46)24-11-12-24)39-28(42)26-17-23-19-41(26)30(43)27(33(34,35)36)37-14-7-5-3-4-6-8-20-9-10-21-13-15-38-29(47-23)25(21)16-20/h2,6,8-10,13,15-16,22-24,26-27,37H,1,3-5,7,11-12,14,17-19H2,(H,39,42)(H,40,44)/b8-6-/t22-,23-,26+,27-,32-/m1/s1.

What are the key properties of (3R,5S,8R,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-8-(trifluoromethyl)-2-oxa-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,8R,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-8-(trifluoromethyl)-2-oxa-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 689.76 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8R,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-8-(trifluoromethyl)-2-oxa-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 67402789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).