(1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-(2,2-difluoroethyl)-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide

C35H43F2N5O8S — CID 91503483

About (1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-(2,2-difluoroethyl)-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide

(1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-(2,2-difluoroethyl)-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide (PubChem CID 91503483) has the molecular formula C35H43F2N5O8S and a molecular weight of 731.82 g/mol. Its IUPAC name is (1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-(2,2-difluoroethyl)-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide.

Molecular Properties

• Compound Name: (1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-(2,2-difluoroethyl)-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide
• PubChem CID: 91503483
• Molecular Formula: C35H43F2N5O8S
• Molecular Weight: 731.82 g/mol
• Exact Mass: 731.28
• IUPAC Name: (1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-(2,2-difluoroethyl)-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-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)CCCCCC=Cc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C35H43F2N5O8S/c1-2-23-17-35(23,33(46)40-51(48,49)25-13-14-25)39-31(44)28-15-24-19-42(28)32(45)27(16-29(36)37)38-30(43)12-7-5-3-4-6-9-21-10-8-11-22-18-41(20-26(21)22)34(47)50-24/h2,6,8-11,23-25,27-29H,1,3-5,7,12-20H2,(H,38,43)(H,39,44)(H,40,46)/t23-,24-,27+,28+,35-/m1/s1
• InChIKey: DAGPBSGBXHBAED-COPCRJGMSA-N
• XLogP: 2.89
• TPSA: 171.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.82
LogP ≤ 5	2.89
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,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-(2,2-difluoroethyl)-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide?

The IUPAC name of (1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-(2,2-difluoroethyl)-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide (CID 91503483) is (1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-(2,2-difluoroethyl)-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide.

What is the SMILES notation for (1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-(2,2-difluoroethyl)-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide?

The canonical SMILES for (1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-(2,2-difluoroethyl)-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-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)CCCCCC=Cc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-(2,2-difluoroethyl)-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide?

The InChIKey is DAGPBSGBXHBAED-COPCRJGMSA-N. The full InChI is InChI=1S/C35H43F2N5O8S/c1-2-23-17-35(23,33(46)40-51(48,49)25-13-14-25)39-31(44)28-15-24-19-42(28)32(45)27(16-29(36)37)38-30(43)12-7-5-3-4-6-9-21-10-8-11-22-18-41(20-26(21)22)34(47)50-24/h2,6,8-11,23-25,27-29H,1,3-5,7,12-20H2,(H,38,43)(H,39,44)(H,40,46)/t23-,24-,27+,28+,35-/m1/s1.

What are the key properties of (1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-(2,2-difluoroethyl)-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide?

(1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-(2,2-difluoroethyl)-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide has a molecular weight of 731.82 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-(2,2-difluoroethyl)-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide is sourced from PubChem (CID 91503483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).