(1R,12Z,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraene-25-carboxamide

C37H51N5O8S — CID 140548723

About (1R,12Z,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraene-25-carboxamide

(1R,12Z,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraene-25-carboxamide (PubChem CID 140548723) has the molecular formula C37H51N5O8S and a molecular weight of 725.91 g/mol. Its IUPAC name is (1R,12Z,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraene-25-carboxamide.

Molecular Properties

• Compound Name: (1R,12Z,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraene-25-carboxamide
• PubChem CID: 140548723
• Molecular Formula: C37H51N5O8S
• Molecular Weight: 725.91 g/mol
• Exact Mass: 725.35
• IUPAC Name: (1R,12Z,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraene-25-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCC/C=C/c1ccccc1CCC(=O)N2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H51N5O8S/c1-5-26-22-37(26,34(46)41-51(48,49)28-17-18-28)40-32(44)29-21-27-23-42(29)33(45)31(36(2,3)4)39-35(47)50-20-12-8-6-7-9-13-24-14-10-11-15-25(24)16-19-30(43)38-27/h5,9-11,13-15,26-29,31H,1,6-8,12,16-23H2,2-4H3,(H,38,43)(H,39,47)(H,40,44)(H,41,46)/b13-9+/t26-,27-,29+,31-,37-/m1/s1
• InChIKey: AGOAGUIETVIRFZ-DENZELNISA-N
• XLogP: 3.10
• TPSA: 180.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.91
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
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,12Z,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraene-25-carboxamide?

The IUPAC name of (1R,12Z,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraene-25-carboxamide (CID 140548723) is (1R,12Z,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraene-25-carboxamide.

What is the SMILES notation for (1R,12Z,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraene-25-carboxamide?

The canonical SMILES for (1R,12Z,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraene-25-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCC/C=C/c1ccccc1CCC(=O)N2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,12Z,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraene-25-carboxamide?

The InChIKey is AGOAGUIETVIRFZ-DENZELNISA-N. The full InChI is InChI=1S/C37H51N5O8S/c1-5-26-22-37(26,34(46)41-51(48,49)28-17-18-28)40-32(44)29-21-27-23-42(29)33(45)31(36(2,3)4)39-35(47)50-20-12-8-6-7-9-13-24-14-10-11-15-25(24)16-19-30(43)38-27/h5,9-11,13-15,26-29,31H,1,6-8,12,16-23H2,2-4H3,(H,38,43)(H,39,47)(H,40,44)(H,41,46)/b13-9+/t26-,27-,29+,31-,37-/m1/s1.

What are the key properties of (1R,12Z,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraene-25-carboxamide?

(1R,12Z,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraene-25-carboxamide has a molecular weight of 725.91 g/mol, XLogP of 3.10, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12Z,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraene-25-carboxamide is sourced from PubChem (CID 140548723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).