(3R,5S,8S)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

C34H44N6O8S — CID 58128253

About (3R,5S,8S)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

(3R,5S,8S)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide (PubChem CID 58128253) has the molecular formula C34H44N6O8S and a molecular weight of 696.83 g/mol. Its IUPAC name is (3R,5S,8S)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
• PubChem CID: 58128253
• Molecular Formula: C34H44N6O8S
• Molecular Weight: 696.83 g/mol
• Exact Mass: 696.29
• IUPAC Name: (3R,5S,8S)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-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)OCCCCCc1ccc3ncnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C34H44N6O8S/c1-5-21-17-34(21,31(43)39-49(45,46)23-11-12-23)38-28(41)26-16-22-18-40(26)30(42)27(33(2,3)4)37-32(44)47-14-8-6-7-9-20-10-13-25-24(15-20)29(48-22)36-19-35-25/h5,10,13,15,19,21-23,26-27H,1,6-9,11-12,14,16-18H2,2-4H3,(H,37,44)(H,38,41)(H,39,43)/t21-,22+,26-,27+,34+/m0/s1
• InChIKey: JESBVDBZKCKRMS-ZNSYSBTGSA-N
• XLogP: 2.51
• TPSA: 185.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.83
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
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 (3R,5S,8S)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The IUPAC name of (3R,5S,8S)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide (CID 58128253) is (3R,5S,8S)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-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)OCCCCCc1ccc3ncnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The InChIKey is JESBVDBZKCKRMS-ZNSYSBTGSA-N. The full InChI is InChI=1S/C34H44N6O8S/c1-5-21-17-34(21,31(43)39-49(45,46)23-11-12-23)38-28(41)26-16-22-18-40(26)30(42)27(33(2,3)4)37-32(44)47-14-8-6-7-9-20-10-13-25-24(15-20)29(48-22)36-19-35-25/h5,10,13,15,19,21-23,26-27H,1,6-9,11-12,14,16-18H2,2-4H3,(H,37,44)(H,38,41)(H,39,43)/t21-,22+,26-,27+,34+/m0/s1.

What are the key properties of (3R,5S,8S)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

(3R,5S,8S)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide has a molecular weight of 696.83 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide is sourced from PubChem (CID 58128253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).