(1R,2S)-1-[2-[(1R,9E,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-21-azatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetate

C38H48F3N2O10S- — CID 157161312

About (1R,2S)-1-[2-[(1R,9E,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-21-azatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetate

(1R,2S)-1-[2-[(1R,9E,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-21-azatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetate (PubChem CID 157161312) has the molecular formula C38H48F3N2O10S- and a molecular weight of 781.87 g/mol. Its IUPAC name is (1R,2S)-1-[2-[(1R,9E,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-21-azatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (1R,2S)-1-[2-[(1R,9E,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-21-azatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetate
• PubChem CID: 157161312
• Molecular Formula: C38H48F3N2O10S-
• Molecular Weight: 781.87 g/mol
• Exact Mass: 781.30
• IUPAC Name: (1R,2S)-1-[2-[(1R,9E,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-21-azatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetate
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCCCCC/C=C/c1ccccc1O2)C(=O)NS(=O)(=O)C1CC1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C36H48N2O8S.C2HF3O2/c1-5-25-21-36(25,34(42)37-47(43,44)27-16-17-27)22-30(39)29-19-26-23-38(29)33(41)28(35(2,3)4)20-32(40)45-18-12-8-6-7-9-13-24-14-10-11-15-31(24)46-26;3-2(4,5)1(6)7/h5,9-11,13-15,25-29H,1,6-8,12,16-23H2,2-4H3,(H,37,42);(H,6,7)/p-1/b13-9+;/t25-,26-,28-,29+,36-;/m1./s1
• InChIKey: BCGHSRWDYSPWRI-FHAOVWIKSA-M
• XLogP: 4.28
• TPSA: 176.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	781.87
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[2-[(1R,9E,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-21-azatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetate?

The IUPAC name of (1R,2S)-1-[2-[(1R,9E,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-21-azatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetate (CID 157161312) is (1R,2S)-1-[2-[(1R,9E,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-21-azatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetate.

What is the SMILES notation for (1R,2S)-1-[2-[(1R,9E,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-21-azatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetate?

The canonical SMILES for (1R,2S)-1-[2-[(1R,9E,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-21-azatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCCCCC/C=C/c1ccccc1O2)C(=O)NS(=O)(=O)C1CC1.O=C([O-])C(F)(F)F.

What is the InChIKey of (1R,2S)-1-[2-[(1R,9E,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-21-azatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetate?

The InChIKey is BCGHSRWDYSPWRI-FHAOVWIKSA-M. The full InChI is InChI=1S/C36H48N2O8S.C2HF3O2/c1-5-25-21-36(25,34(42)37-47(43,44)27-16-17-27)22-30(39)29-19-26-23-38(29)33(41)28(35(2,3)4)20-32(40)45-18-12-8-6-7-9-13-24-14-10-11-15-31(24)46-26;3-2(4,5)1(6)7/h5,9-11,13-15,25-29H,1,6-8,12,16-23H2,2-4H3,(H,37,42);(H,6,7)/p-1/b13-9+;/t25-,26-,28-,29+,36-;/m1./s1.

What are the key properties of (1R,2S)-1-[2-[(1R,9E,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-21-azatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetate?

(1R,2S)-1-[2-[(1R,9E,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-21-azatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 781.87 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[2-[(1R,9E,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-21-azatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraen-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 157161312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).