(3R,5S,8S,16Z)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide

C46H55N5O9S — CID 42621735

About (3R,5S,8S,16Z)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide

(3R,5S,8S,16Z)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide (PubChem CID 42621735) has the molecular formula C46H55N5O9S and a molecular weight of 854.04 g/mol. Its IUPAC name is (3R,5S,8S,16Z)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S,16Z)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide
• PubChem CID: 42621735
• Molecular Formula: C46H55N5O9S
• Molecular Weight: 854.04 g/mol
• Exact Mass: 853.37
• IUPAC Name: (3R,5S,8S,16Z)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)CC/C=C\c1cc3c(cc(-c4ccccc4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C46H55N5O9S/c1-4-32-25-46(32,44(54)50-61(56,57)34-19-20-34)49-42(52)38-22-33-26-51(38)43(53)41(30-16-9-6-10-17-30)48-45(55)59-27-28(2)13-11-12-18-31-21-35-37(24-39(31)58-3)47-36(23-40(35)60-33)29-14-7-5-8-15-29/h4-5,7-8,12,14-15,18,21,23-24,28,30,32-34,38,41H,1,6,9-11,13,16-17,19-20,22,25-27H2,2-3H3,(H,48,55)(H,49,52)(H,50,54)/b18-12-/t28?,32-,33-,38+,41+,46-/m1/s1
• InChIKey: WBWRAPJCEPDMKE-DJTJDOOTSA-N
• XLogP: 6.05
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.04
LogP ≤ 5	6.05
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,16Z)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide?

The IUPAC name of (3R,5S,8S,16Z)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide (CID 42621735) is (3R,5S,8S,16Z)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S,16Z)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S,16Z)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)CC/C=C\c1cc3c(cc(-c4ccccc4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S,16Z)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide?

The InChIKey is WBWRAPJCEPDMKE-DJTJDOOTSA-N. The full InChI is InChI=1S/C46H55N5O9S/c1-4-32-25-46(32,44(54)50-61(56,57)34-19-20-34)49-42(52)38-22-33-26-51(38)43(53)41(30-16-9-6-10-17-30)48-45(55)59-27-28(2)13-11-12-18-31-21-35-37(24-39(31)58-3)47-36(23-40(35)60-33)29-14-7-5-8-15-29/h4-5,7-8,12,14-15,18,21,23-24,28,30,32-34,38,41H,1,6,9-11,13,16-17,19-20,22,25-27H2,2-3H3,(H,48,55)(H,49,52)(H,50,54)/b18-12-/t28?,32-,33-,38+,41+,46-/m1/s1.

What are the key properties of (3R,5S,8S,16Z)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide?

(3R,5S,8S,16Z)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide has a molecular weight of 854.04 g/mol, XLogP of 6.05, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S,16Z)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide is sourced from PubChem (CID 42621735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).