(3R,5S,8S)-8-tert-butyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.5.3.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

C40H48N6O8S — CID 42638935

About (3R,5S,8S)-8-tert-butyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.5.3.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

(3R,5S,8S)-8-tert-butyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.5.3.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide (PubChem CID 42638935) has the molecular formula C40H48N6O8S and a molecular weight of 772.92 g/mol. Its IUPAC name is (3R,5S,8S)-8-tert-butyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.5.3.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S)-8-tert-butyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.5.3.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
• PubChem CID: 42638935
• Molecular Formula: C40H48N6O8S
• Molecular Weight: 772.92 g/mol
• Exact Mass: 772.33
• IUPAC Name: (3R,5S,8S)-8-tert-butyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.5.3.13,6.020,24]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)OCCCCCc1ccc3nc(-c4ccccc4)c(nc3c1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H48N6O8S/c1-5-26-22-40(26,37(49)45-55(51,52)28-16-17-28)44-34(47)31-21-27-23-46(31)36(48)33(39(2,3)4)43-38(50)53-19-11-7-8-12-24-15-18-29-30(20-24)42-35(54-27)32(41-29)25-13-9-6-10-14-25/h5-6,9-10,13-15,18,20,26-28,31,33H,1,7-8,11-12,16-17,19,21-23H2,2-4H3,(H,43,50)(H,44,47)(H,45,49)/t26-,27-,31+,33-,40+/m1/s1
• InChIKey: KLNTZWMMDDJBHG-XFPFSXCESA-N
• XLogP: 4.18
• TPSA: 185.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	772.92
LogP ≤ 5	4.18
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-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.5.3.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The IUPAC name of (3R,5S,8S)-8-tert-butyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.5.3.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide (CID 42638935) is (3R,5S,8S)-8-tert-butyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.5.3.13,6.020,24]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-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.5.3.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S)-8-tert-butyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.5.3.13,6.020,24]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)OCCCCCc1ccc3nc(-c4ccccc4)c(nc3c1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S)-8-tert-butyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.5.3.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The InChIKey is KLNTZWMMDDJBHG-XFPFSXCESA-N. The full InChI is InChI=1S/C40H48N6O8S/c1-5-26-22-40(26,37(49)45-55(51,52)28-16-17-28)44-34(47)31-21-27-23-46(31)36(48)33(39(2,3)4)43-38(50)53-19-11-7-8-12-24-15-18-29-30(20-24)42-35(54-27)32(41-29)25-13-9-6-10-14-25/h5-6,9-10,13-15,18,20,26-28,31,33H,1,7-8,11-12,16-17,19,21-23H2,2-4H3,(H,43,50)(H,44,47)(H,45,49)/t26-,27-,31+,33-,40+/m1/s1.

What are the key properties of (3R,5S,8S)-8-tert-butyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.5.3.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

(3R,5S,8S)-8-tert-butyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.5.3.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide has a molecular weight of 772.92 g/mol, XLogP of 4.18, 7 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-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.5.3.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide is sourced from PubChem (CID 42638935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).