(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-(2,2,2-trifluoroethyl)-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide

C33H37F4N5O9S — CID 70324057

About (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-(2,2,2-trifluoroethyl)-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide

(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-(2,2,2-trifluoroethyl)-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide (PubChem CID 70324057) has the molecular formula C33H37F4N5O9S and a molecular weight of 755.74 g/mol. Its IUPAC name is (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-(2,2,2-trifluoroethyl)-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide.

Molecular Properties

• Compound Name: (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-(2,2,2-trifluoroethyl)-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide
• PubChem CID: 70324057
• Molecular Formula: C33H37F4N5O9S
• Molecular Weight: 755.74 g/mol
• Exact Mass: 755.22
• IUPAC Name: (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-(2,2,2-trifluoroethyl)-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CC(F)(F)F)NC(=O)OCCC/C=C/c1ccc(F)c3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C33H37F4N5O9S/c1-2-19-13-32(19,29(45)40-52(48,49)21-8-9-21)39-27(43)26-12-20-15-42(26)28(44)25(14-33(35,36)37)38-30(46)50-11-5-3-4-6-18-7-10-24(34)23-17-41(16-22(18)23)31(47)51-20/h2,4,6-7,10,19-21,25-26H,1,3,5,8-9,11-17H2,(H,38,46)(H,39,43)(H,40,45)/b6-4+/t19-,20-,25+,26+,32-/m1/s1
• InChIKey: DHKBOGBMZGGJBT-HJGISHMVSA-N
• XLogP: 2.77
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	755.74
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-(2,2,2-trifluoroethyl)-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide?

The IUPAC name of (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-(2,2,2-trifluoroethyl)-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide (CID 70324057) is (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-(2,2,2-trifluoroethyl)-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide.

What is the SMILES notation for (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-(2,2,2-trifluoroethyl)-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide?

The canonical SMILES for (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-(2,2,2-trifluoroethyl)-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CC(F)(F)F)NC(=O)OCCC/C=C/c1ccc(F)c3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-(2,2,2-trifluoroethyl)-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide?

The InChIKey is DHKBOGBMZGGJBT-HJGISHMVSA-N. The full InChI is InChI=1S/C33H37F4N5O9S/c1-2-19-13-32(19,29(45)40-52(48,49)21-8-9-21)39-27(43)26-12-20-15-42(26)28(44)25(14-33(35,36)37)38-30(46)50-11-5-3-4-6-18-7-10-24(34)23-17-41(16-22(18)23)31(47)51-20/h2,4,6-7,10,19-21,25-26H,1,3,5,8-9,11-17H2,(H,38,46)(H,39,43)(H,40,45)/b6-4+/t19-,20-,25+,26+,32-/m1/s1.

What are the key properties of (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-(2,2,2-trifluoroethyl)-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide?

(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-(2,2,2-trifluoroethyl)-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide has a molecular weight of 755.74 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-(2,2,2-trifluoroethyl)-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide is sourced from PubChem (CID 70324057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).