(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6(11),7,9,17,20(28)-pentaene-25-carboxamide;2,2,2-trifluoroacetic acid

C39H49F3N6O9S2 — CID 135926413

About (1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6(11),7,9,17,20(28)-pentaene-25-carboxamide;2,2,2-trifluoroacetic acid

(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6(11),7,9,17,20(28)-pentaene-25-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 135926413) has the molecular formula C39H49F3N6O9S2 and a molecular weight of 866.98 g/mol. Its IUPAC name is (1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6(11),7,9,17,20(28)-pentaene-25-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6(11),7,9,17,20(28)-pentaene-25-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 135926413
• Molecular Formula: C39H49F3N6O9S2
• Molecular Weight: 866.98 g/mol
• Exact Mass: 866.30
• IUPAC Name: (1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6(11),7,9,17,20(28)-pentaene-25-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)Nc1nc(cs1)CCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C37H48N6O7S2.C2HF3O2/c1-5-24-17-37(24,33(46)41-52(48,49)27-14-15-27)40-31(44)29-16-26-19-43(29)32(45)30(36(2,3)4)39-34-38-25(21-51-34)13-8-6-7-10-22-11-9-12-23-18-42(20-28(22)23)35(47)50-26;3-2(4,5)1(6)7/h5,9,11-12,21,24,26-27,29-30H,1,6-8,10,13-20H2,2-4H3,(H,38,39)(H,40,44)(H,41,46);(H,6,7)/t24-,26-,29+,30-,37-;/m1./s1
• InChIKey: MPOBTHMEIXFQCY-SYZDXFGNSA-N
• XLogP: 4.66
• TPSA: 204.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.98
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6(11),7,9,17,20(28)-pentaene-25-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6(11),7,9,17,20(28)-pentaene-25-carboxamide;2,2,2-trifluoroacetic acid (CID 135926413) is (1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6(11),7,9,17,20(28)-pentaene-25-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6(11),7,9,17,20(28)-pentaene-25-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6(11),7,9,17,20(28)-pentaene-25-carboxamide;2,2,2-trifluoroacetic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)Nc1nc(cs1)CCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.O=C(O)C(F)(F)F.

What is the InChIKey of (1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6(11),7,9,17,20(28)-pentaene-25-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is MPOBTHMEIXFQCY-SYZDXFGNSA-N. The full InChI is InChI=1S/C37H48N6O7S2.C2HF3O2/c1-5-24-17-37(24,33(46)41-52(48,49)27-14-15-27)40-31(44)29-16-26-19-43(29)32(45)30(36(2,3)4)39-34-38-25(21-51-34)13-8-6-7-10-22-11-9-12-23-18-42(20-28(22)23)35(47)50-26;3-2(4,5)1(6)7/h5,9,11-12,21,24,26-27,29-30H,1,6-8,10,13-20H2,2-4H3,(H,38,39)(H,40,44)(H,41,46);(H,6,7)/t24-,26-,29+,30-,37-;/m1./s1.

What are the key properties of (1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6(11),7,9,17,20(28)-pentaene-25-carboxamide;2,2,2-trifluoroacetic acid?

(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6(11),7,9,17,20(28)-pentaene-25-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 866.98 g/mol, XLogP of 4.66, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,23-dioxo-2-oxa-19-thia-4,21,24,28-tetrazapentacyclo[22.2.1.14,7.117,20.06,11]nonacosa-6(11),7,9,17,20(28)-pentaene-25-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135926413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).