(3R,5S,8S,16E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-14,14-dimethyl-7-oxo-23-phenyl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide

C47H54N6O7S2 — CID 135977691

About (3R,5S,8S,16E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-14,14-dimethyl-7-oxo-23-phenyl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide

(3R,5S,8S,16E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-14,14-dimethyl-7-oxo-23-phenyl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide (PubChem CID 135977691) has the molecular formula C47H54N6O7S2 and a molecular weight of 879.12 g/mol. Its IUPAC name is (3R,5S,8S,16E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-14,14-dimethyl-7-oxo-23-phenyl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S,16E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-14,14-dimethyl-7-oxo-23-phenyl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide
• PubChem CID: 135977691
• Molecular Formula: C47H54N6O7S2
• Molecular Weight: 879.12 g/mol
• Exact Mass: 878.35
• IUPAC Name: (3R,5S,8S,16E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-14,14-dimethyl-7-oxo-23-phenyl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide
• SMILES: C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)Nc1nc(cs1)C(C)(C)C/C=C\c1cc3c(cc(-c4ccccc4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C47H54N6O7S2/c1-5-31-25-47(31,44(56)52-62(57,58)33-18-19-33)51-42(54)37-22-32-26-53(37)43(55)41(29-15-10-7-11-16-29)50-45-49-40(27-61-45)46(2,3)20-12-17-30-21-34-36(24-38(30)59-4)48-35(23-39(34)60-32)28-13-8-6-9-14-28/h5-6,8-9,12-14,17,21,23-24,27,29,31-33,37,41H,1,7,10-11,15-16,18-20,22,25-26H2,2-4H3,(H,49,50)(H,51,54)(H,52,56)/b17-12-/t31-,32+,37-,41-,47+/m0/s1
• InChIKey: TUCFZMJFOAEYBL-HLXJHLFWSA-N
• XLogP: 7.14
• TPSA: 168.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.12
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,16E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-14,14-dimethyl-7-oxo-23-phenyl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide?

The IUPAC name of (3R,5S,8S,16E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-14,14-dimethyl-7-oxo-23-phenyl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide (CID 135977691) is (3R,5S,8S,16E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-14,14-dimethyl-7-oxo-23-phenyl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S,16E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-14,14-dimethyl-7-oxo-23-phenyl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S,16E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-14,14-dimethyl-7-oxo-23-phenyl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide is C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)Nc1nc(cs1)C(C)(C)C/C=C\c1cc3c(cc(-c4ccccc4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S,16E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-14,14-dimethyl-7-oxo-23-phenyl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide?

The InChIKey is TUCFZMJFOAEYBL-HLXJHLFWSA-N. The full InChI is InChI=1S/C47H54N6O7S2/c1-5-31-25-47(31,44(56)52-62(57,58)33-18-19-33)51-42(54)37-22-32-26-53(37)43(55)41(29-15-10-7-11-16-29)50-45-49-40(27-61-45)46(2,3)20-12-17-30-21-34-36(24-38(30)59-4)48-35(23-39(34)60-32)28-13-8-6-9-14-28/h5-6,8-9,12-14,17,21,23-24,27,29,31-33,37,41H,1,7,10-11,15-16,18-20,22,25-26H2,2-4H3,(H,49,50)(H,51,54)(H,52,56)/b17-12-/t31-,32+,37-,41-,47+/m0/s1.

What are the key properties of (3R,5S,8S,16E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-14,14-dimethyl-7-oxo-23-phenyl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide?

(3R,5S,8S,16E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-14,14-dimethyl-7-oxo-23-phenyl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide has a molecular weight of 879.12 g/mol, XLogP of 7.14, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S,16E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-14,14-dimethyl-7-oxo-23-phenyl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide is sourced from PubChem (CID 135977691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).