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

C47H59N5O9S — CID 11977904

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

(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13,13-dimethyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaene-5-carboxamide (PubChem CID 11977904) has the molecular formula C47H59N5O9S and a molecular weight of 870.08 g/mol. Its IUPAC name is (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13,13-dimethyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13,13-dimethyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaene-5-carboxamide
• PubChem CID: 11977904
• Molecular Formula: C47H59N5O9S
• Molecular Weight: 870.08 g/mol
• Exact Mass: 869.40
• IUPAC Name: (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13,13-dimethyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaene-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)(C)CCCCc1cc3c(cc(-c4ccccc4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C47H59N5O9S/c1-5-32-26-47(32,44(55)51-62(57,58)34-19-20-34)50-42(53)38-23-33-27-52(38)43(54)41(30-16-10-7-11-17-30)49-45(56)60-28-46(2,3)21-13-12-18-31-22-35-37(25-39(31)59-4)48-36(24-40(35)61-33)29-14-8-6-9-15-29/h5-6,8-9,14-15,22,24-25,30,32-34,38,41H,1,7,10-13,16-21,23,26-28H2,2-4H3,(H,49,56)(H,50,53)(H,51,55)/t32-,33-,38+,41+,47-/m1/s1
• InChIKey: QQLNBCJNINSUOR-CRTDBIARSA-N
• XLogP: 6.36
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.08
LogP ≤ 5	6.36
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-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13,13-dimethyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaene-5-carboxamide?

The IUPAC name of (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13,13-dimethyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaene-5-carboxamide (CID 11977904) is (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13,13-dimethyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaene-5-carboxamide.

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

The canonical SMILES for (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13,13-dimethyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaene-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)(C)CCCCc1cc3c(cc(-c4ccccc4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.

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

The InChIKey is QQLNBCJNINSUOR-CRTDBIARSA-N. The full InChI is InChI=1S/C47H59N5O9S/c1-5-32-26-47(32,44(55)51-62(57,58)34-19-20-34)50-42(53)38-23-33-27-52(38)43(54)41(30-16-10-7-11-17-30)49-45(56)60-28-46(2,3)21-13-12-18-31-22-35-37(25-39(31)59-4)48-36(24-40(35)61-33)29-14-8-6-9-15-29/h5-6,8-9,14-15,22,24-25,30,32-34,38,41H,1,7,10-13,16-21,23,26-28H2,2-4H3,(H,49,56)(H,50,53)(H,51,55)/t32-,33-,38+,41+,47-/m1/s1.

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

(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13,13-dimethyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaene-5-carboxamide has a molecular weight of 870.08 g/mol, XLogP of 6.36, 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-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13,13-dimethyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaene-5-carboxamide is sourced from PubChem (CID 11977904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).