(3R,5S,8S)-8-cyclohexyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

C46H57N5O9S2 — CID 25026458

About (3R,5S,8S)-8-cyclohexyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

(3R,5S,8S)-8-cyclohexyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide (PubChem CID 25026458) has the molecular formula C46H57N5O9S2 and a molecular weight of 888.12 g/mol. Its IUPAC name is (3R,5S,8S)-8-cyclohexyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S)-8-cyclohexyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
• PubChem CID: 25026458
• Molecular Formula: C46H57N5O9S2
• Molecular Weight: 888.12 g/mol
• Exact Mass: 887.36
• IUPAC Name: (3R,5S,8S)-8-cyclohexyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-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)CCCc1cc3c(cc(Sc4ccccc4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C46H57N5O9S2/c1-5-30-25-46(30,43(54)50-62(56,57)33-18-19-33)49-41(52)36-22-31-26-51(36)42(53)40(28-13-8-6-9-14-28)48-44(55)59-27-45(2,3)20-12-15-29-21-34-35(23-37(29)58-4)47-39(24-38(34)60-31)61-32-16-10-7-11-17-32/h5,7,10-11,16-17,21,23-24,28,30-31,33,36,40H,1,6,8-9,12-15,18-20,22,25-27H2,2-4H3,(H,48,55)(H,49,52)(H,50,54)/t30-,31+,36-,40-,46-/m0/s1
• InChIKey: SCPCWJTVRCMJIC-BTFMNLEWSA-N
• XLogP: 6.45
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.12
LogP ≤ 5	6.45
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)-8-cyclohexyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The IUPAC name of (3R,5S,8S)-8-cyclohexyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide (CID 25026458) is (3R,5S,8S)-8-cyclohexyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S)-8-cyclohexyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S)-8-cyclohexyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-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)CCCc1cc3c(cc(Sc4ccccc4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S)-8-cyclohexyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The InChIKey is SCPCWJTVRCMJIC-BTFMNLEWSA-N. The full InChI is InChI=1S/C46H57N5O9S2/c1-5-30-25-46(30,43(54)50-62(56,57)33-18-19-33)49-41(52)36-22-31-26-51(36)42(53)40(28-13-8-6-9-14-28)48-44(55)59-27-45(2,3)20-12-15-29-21-34-35(23-37(29)58-4)47-39(24-38(34)60-31)61-32-16-10-7-11-17-32/h5,7,10-11,16-17,21,23-24,28,30-31,33,36,40H,1,6,8-9,12-15,18-20,22,25-27H2,2-4H3,(H,48,55)(H,49,52)(H,50,54)/t30-,31+,36-,40-,46-/m0/s1.

What are the key properties of (3R,5S,8S)-8-cyclohexyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

(3R,5S,8S)-8-cyclohexyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide has a molecular weight of 888.12 g/mol, XLogP of 6.45, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S)-8-cyclohexyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide is sourced from PubChem (CID 25026458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).