(1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-19-(2,2,2-trifluoroethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide

C33H38F3N5O8S — CID 70323954

About (1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-19-(2,2,2-trifluoroethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide

(1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-19-(2,2,2-trifluoroethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide (PubChem CID 70323954) has the molecular formula C33H38F3N5O8S and a molecular weight of 721.75 g/mol. Its IUPAC name is (1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-19-(2,2,2-trifluoroethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide.

Molecular Properties

• Compound Name: (1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-19-(2,2,2-trifluoroethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide
• PubChem CID: 70323954
• Molecular Formula: C33H38F3N5O8S
• Molecular Weight: 721.75 g/mol
• Exact Mass: 721.24
• IUPAC Name: (1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-19-(2,2,2-trifluoroethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-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)CCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C33H38F3N5O8S/c1-2-21-14-32(21,30(45)39-50(47,48)23-11-12-23)38-28(43)26-13-22-17-41(26)29(44)25(15-33(34,35)36)37-27(42)10-5-3-4-7-19-8-6-9-20-16-40(18-24(19)20)31(46)49-22/h2,4,6-9,21-23,25-26H,1,3,5,10-18H2,(H,37,42)(H,38,43)(H,39,45)/b7-4+/t21-,22-,25+,26+,32-/m1/s1
• InChIKey: DBSSLTLKKNJSLE-SSFUWKDASA-N
• XLogP: 2.41
• TPSA: 171.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.75
LogP ≤ 5	2.41
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 (1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-19-(2,2,2-trifluoroethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide?

The IUPAC name of (1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-19-(2,2,2-trifluoroethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide (CID 70323954) is (1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-19-(2,2,2-trifluoroethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide.

What is the SMILES notation for (1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-19-(2,2,2-trifluoroethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide?

The canonical SMILES for (1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-19-(2,2,2-trifluoroethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-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)CCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-19-(2,2,2-trifluoroethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide?

The InChIKey is DBSSLTLKKNJSLE-SSFUWKDASA-N. The full InChI is InChI=1S/C33H38F3N5O8S/c1-2-21-14-32(21,30(45)39-50(47,48)23-11-12-23)38-28(43)26-13-22-17-41(26)29(44)25(15-33(34,35)36)37-27(42)10-5-3-4-7-19-8-6-9-20-16-40(18-24(19)20)31(46)49-22/h2,4,6-9,21-23,25-26H,1,3,5,10-18H2,(H,37,42)(H,38,43)(H,39,45)/b7-4+/t21-,22-,25+,26+,32-/m1/s1.

What are the key properties of (1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-19-(2,2,2-trifluoroethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide?

(1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-19-(2,2,2-trifluoroethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide has a molecular weight of 721.75 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12E,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-19-(2,2,2-trifluoroethyl)-2-oxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide is sourced from PubChem (CID 70323954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).