(1R,14E,23S,26S)-23-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-21,24-dioxo-20-oxa-2,3,4,22,25,29-hexazatetracyclo[23.2.1.12,5.06,11]nonacosa-3,5(29),6(11),7,9,14-hexaene-26-carboxamide

C37H50N8O8S — CID 42629127

About (1R,14E,23S,26S)-23-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-21,24-dioxo-20-oxa-2,3,4,22,25,29-hexazatetracyclo[23.2.1.12,5.06,11]nonacosa-3,5(29),6(11),7,9,14-hexaene-26-carboxamide

(1R,14E,23S,26S)-23-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-21,24-dioxo-20-oxa-2,3,4,22,25,29-hexazatetracyclo[23.2.1.12,5.06,11]nonacosa-3,5(29),6(11),7,9,14-hexaene-26-carboxamide (PubChem CID 42629127) has the molecular formula C37H50N8O8S and a molecular weight of 766.92 g/mol. Its IUPAC name is (1R,14E,23S,26S)-23-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-21,24-dioxo-20-oxa-2,3,4,22,25,29-hexazatetracyclo[23.2.1.12,5.06,11]nonacosa-3,5(29),6(11),7,9,14-hexaene-26-carboxamide.

Molecular Properties

• Compound Name: (1R,14E,23S,26S)-23-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-21,24-dioxo-20-oxa-2,3,4,22,25,29-hexazatetracyclo[23.2.1.12,5.06,11]nonacosa-3,5(29),6(11),7,9,14-hexaene-26-carboxamide
• PubChem CID: 42629127
• Molecular Formula: C37H50N8O8S
• Molecular Weight: 766.92 g/mol
• Exact Mass: 766.35
• IUPAC Name: (1R,14E,23S,26S)-23-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-21,24-dioxo-20-oxa-2,3,4,22,25,29-hexazatetracyclo[23.2.1.12,5.06,11]nonacosa-3,5(29),6(11),7,9,14-hexaene-26-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)OCCCC/C=C/CCc1cc(OC)ccc1-c1nnn2n1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H50N8O8S/c1-6-24-21-37(24,34(48)42-54(50,51)27-15-16-27)39-32(46)29-20-25-22-44(29)33(47)30(36(2,3)4)38-35(49)53-18-12-10-8-7-9-11-13-23-19-26(52-5)14-17-28(23)31-40-43-45(25)41-31/h6-7,9,14,17,19,24-25,27,29-30H,1,8,10-13,15-16,18,20-22H2,2-5H3,(H,38,49)(H,39,46)(H,42,48)/b9-7+/t24-,25-,29+,30-,37-/m1/s1
• InChIKey: CFZHVFVNTSVNPC-FRKUCZCJSA-N
• XLogP: 2.97
• TPSA: 203.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.92
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,14E,23S,26S)-23-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-21,24-dioxo-20-oxa-2,3,4,22,25,29-hexazatetracyclo[23.2.1.12,5.06,11]nonacosa-3,5(29),6(11),7,9,14-hexaene-26-carboxamide?

The IUPAC name of (1R,14E,23S,26S)-23-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-21,24-dioxo-20-oxa-2,3,4,22,25,29-hexazatetracyclo[23.2.1.12,5.06,11]nonacosa-3,5(29),6(11),7,9,14-hexaene-26-carboxamide (CID 42629127) is (1R,14E,23S,26S)-23-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-21,24-dioxo-20-oxa-2,3,4,22,25,29-hexazatetracyclo[23.2.1.12,5.06,11]nonacosa-3,5(29),6(11),7,9,14-hexaene-26-carboxamide.

What is the SMILES notation for (1R,14E,23S,26S)-23-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-21,24-dioxo-20-oxa-2,3,4,22,25,29-hexazatetracyclo[23.2.1.12,5.06,11]nonacosa-3,5(29),6(11),7,9,14-hexaene-26-carboxamide?

The canonical SMILES for (1R,14E,23S,26S)-23-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-21,24-dioxo-20-oxa-2,3,4,22,25,29-hexazatetracyclo[23.2.1.12,5.06,11]nonacosa-3,5(29),6(11),7,9,14-hexaene-26-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)OCCCC/C=C/CCc1cc(OC)ccc1-c1nnn2n1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,14E,23S,26S)-23-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-21,24-dioxo-20-oxa-2,3,4,22,25,29-hexazatetracyclo[23.2.1.12,5.06,11]nonacosa-3,5(29),6(11),7,9,14-hexaene-26-carboxamide?

The InChIKey is CFZHVFVNTSVNPC-FRKUCZCJSA-N. The full InChI is InChI=1S/C37H50N8O8S/c1-6-24-21-37(24,34(48)42-54(50,51)27-15-16-27)39-32(46)29-20-25-22-44(29)33(47)30(36(2,3)4)38-35(49)53-18-12-10-8-7-9-11-13-23-19-26(52-5)14-17-28(23)31-40-43-45(25)41-31/h6-7,9,14,17,19,24-25,27,29-30H,1,8,10-13,15-16,18,20-22H2,2-5H3,(H,38,49)(H,39,46)(H,42,48)/b9-7+/t24-,25-,29+,30-,37-/m1/s1.

What are the key properties of (1R,14E,23S,26S)-23-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-21,24-dioxo-20-oxa-2,3,4,22,25,29-hexazatetracyclo[23.2.1.12,5.06,11]nonacosa-3,5(29),6(11),7,9,14-hexaene-26-carboxamide?

(1R,14E,23S,26S)-23-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-21,24-dioxo-20-oxa-2,3,4,22,25,29-hexazatetracyclo[23.2.1.12,5.06,11]nonacosa-3,5(29),6(11),7,9,14-hexaene-26-carboxamide has a molecular weight of 766.92 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,14E,23S,26S)-23-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-21,24-dioxo-20-oxa-2,3,4,22,25,29-hexazatetracyclo[23.2.1.12,5.06,11]nonacosa-3,5(29),6(11),7,9,14-hexaene-26-carboxamide is sourced from PubChem (CID 42629127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).