(3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide

C42H56N4O10S — CID 59279836

About (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide

(3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide (PubChem CID 59279836) has the molecular formula C42H56N4O10S and a molecular weight of 808.99 g/mol. Its IUPAC name is (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide
• PubChem CID: 59279836
• Molecular Formula: C42H56N4O10S
• Molecular Weight: 808.99 g/mol
• Exact Mass: 808.37
• IUPAC Name: (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide
• SMILES: C=C[C@H]1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(OC)cc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C42H56N4O10S/c1-6-28-22-42(28,39(49)45-57(51,52)31-14-15-31)44-37(47)33-20-30-23-46(33)38(48)36(25-11-8-7-9-12-25)43-40(50)55-24-41(2,3)16-10-13-26-18-32-27(19-34(26)54-5)17-29(53-4)21-35(32)56-30/h6,17-19,21,25,28,30-31,33,36H,1,7-16,20,22-24H2,2-5H3,(H,43,50)(H,44,47)(H,45,49)/t28-,30+,33-,36-,42?/m0/s1
• InChIKey: PECLGNRSYADAMC-DEMGEXDOSA-N
• XLogP: 4.91
• TPSA: 178.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	808.99
LogP ≤ 5	4.91
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-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide?

The IUPAC name of (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide (CID 59279836) is (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide is C=C[C@H]1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(OC)cc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide?

The InChIKey is PECLGNRSYADAMC-DEMGEXDOSA-N. The full InChI is InChI=1S/C42H56N4O10S/c1-6-28-22-42(28,39(49)45-57(51,52)31-14-15-31)44-37(47)33-20-30-23-46(33)38(48)36(25-11-8-7-9-12-25)43-40(50)55-24-41(2,3)16-10-13-26-18-32-27(19-34(26)54-5)17-29(53-4)21-35(32)56-30/h6,17-19,21,25,28,30-31,33,36H,1,7-16,20,22-24H2,2-5H3,(H,43,50)(H,44,47)(H,45,49)/t28-,30+,33-,36-,42?/m0/s1.

What are the key properties of (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide?

(3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide has a molecular weight of 808.99 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,22-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide is sourced from PubChem (CID 59279836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).