(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide

C33H39F2N5O9S — CID 70323848

About (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide

(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide (PubChem CID 70323848) has the molecular formula C33H39F2N5O9S and a molecular weight of 719.76 g/mol. Its IUPAC name is (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide.

Molecular Properties

• Compound Name: (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide
• PubChem CID: 70323848
• Molecular Formula: C33H39F2N5O9S
• Molecular Weight: 719.76 g/mol
• Exact Mass: 719.24
• IUPAC Name: (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-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)NC(=O)OCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C33H39F2N5O9S/c1-2-21-15-33(21,30(43)38-50(46,47)23-10-11-23)37-28(41)26-13-22-17-40(26)29(42)25(14-27(34)35)36-31(44)48-12-5-3-4-7-19-8-6-9-20-16-39(18-24(19)20)32(45)49-22/h2,4,6-9,21-23,25-27H,1,3,5,10-18H2,(H,36,44)(H,37,41)(H,38,43)/b7-4+/t21-,22-,25+,26+,33-/m1/s1
• InChIKey: VIZCFZBQHSKGQL-OMAIGDHNSA-N
• XLogP: 2.33
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.76
LogP ≤ 5	2.33
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]-20-(2,2-difluoroethyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide?

The IUPAC name of (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide (CID 70323848) is (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide.

What is the SMILES notation for (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide?

The canonical SMILES for (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-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)NC(=O)OCCC/C=C/c1cccc3c1CN(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]-20-(2,2-difluoroethyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide?

The InChIKey is VIZCFZBQHSKGQL-OMAIGDHNSA-N. The full InChI is InChI=1S/C33H39F2N5O9S/c1-2-21-15-33(21,30(43)38-50(46,47)23-10-11-23)37-28(41)26-13-22-17-40(26)29(42)25(14-27(34)35)36-31(44)48-12-5-3-4-7-19-8-6-9-20-16-39(18-24(19)20)32(45)49-22/h2,4,6-9,21-23,25-27H,1,3,5,10-18H2,(H,36,44)(H,37,41)(H,38,43)/b7-4+/t21-,22-,25+,26+,33-/m1/s1.

What are the key properties of (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide?

(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide has a molecular weight of 719.76 g/mol, XLogP of 2.33, 8 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]-20-(2,2-difluoroethyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide is sourced from PubChem (CID 70323848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).