(3S,8S,15E,26S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-26-carboxamide

C47H61N5O6S — CID 24865753

About (3S,8S,15E,26S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-26-carboxamide

(3S,8S,15E,26S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-26-carboxamide (PubChem CID 24865753) has the molecular formula C47H61N5O6S and a molecular weight of 824.10 g/mol. Its IUPAC name is (3S,8S,15E,26S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-26-carboxamide.

Molecular Properties

• Compound Name: (3S,8S,15E,26S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-26-carboxamide
• PubChem CID: 24865753
• Molecular Formula: C47H61N5O6S
• Molecular Weight: 824.10 g/mol
• Exact Mass: 823.43
• IUPAC Name: (3S,8S,15E,26S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-26-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1[C@@H]2CCN1C[C@H](C1CCCCC1)NCCCC(C)(C)C/C=C\c1cc3c(cc(-c4ccccc4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C47H61N5O6S/c1-5-34-29-47(34,45(54)51-59(55,56)35-19-20-35)50-44(53)43-40-21-25-52(43)30-39(32-16-10-7-11-17-32)48-24-13-23-46(2,3)22-12-18-33-26-36-38(28-41(33)57-4)49-37(27-42(36)58-40)31-14-8-6-9-15-31/h5-6,8-9,12,14-15,18,26-28,32,34-35,39-40,43,48H,1,7,10-11,13,16-17,19-25,29-30H2,2-4H3,(H,50,53)(H,51,54)/b18-12-/t34-,39-,40+,43+,47-/m1/s1
• InChIKey: UUJYBEGGSYLANH-AIKAYUHHSA-N
• XLogP: 7.16
• TPSA: 138.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.10
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8S,15E,26S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-26-carboxamide?

The IUPAC name of (3S,8S,15E,26S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-26-carboxamide (CID 24865753) is (3S,8S,15E,26S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-26-carboxamide.

What is the SMILES notation for (3S,8S,15E,26S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-26-carboxamide?

The canonical SMILES for (3S,8S,15E,26S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-26-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1[C@@H]2CCN1C[C@H](C1CCCCC1)NCCCC(C)(C)C/C=C\c1cc3c(cc(-c4ccccc4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3S,8S,15E,26S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-26-carboxamide?

The InChIKey is UUJYBEGGSYLANH-AIKAYUHHSA-N. The full InChI is InChI=1S/C47H61N5O6S/c1-5-34-29-47(34,45(54)51-59(55,56)35-19-20-35)50-44(53)43-40-21-25-52(43)30-39(32-16-10-7-11-17-32)48-24-13-23-46(2,3)22-12-18-33-26-36-38(28-41(33)57-4)49-37(27-42(36)58-40)31-14-8-6-9-15-31/h5-6,8-9,12,14-15,18,26-28,32,34-35,39-40,43,48H,1,7,10-11,13,16-17,19-25,29-30H2,2-4H3,(H,50,53)(H,51,54)/b18-12-/t34-,39-,40+,43+,47-/m1/s1.

What are the key properties of (3S,8S,15E,26S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-26-carboxamide?

(3S,8S,15E,26S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-26-carboxamide has a molecular weight of 824.10 g/mol, XLogP of 7.16, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,15E,26S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-26-carboxamide is sourced from PubChem (CID 24865753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).