24-cyclohexyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide

C50H68N6O9S — CID 123390397

About 24-cyclohexyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide

24-cyclohexyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide (PubChem CID 123390397) has the molecular formula C50H68N6O9S and a molecular weight of 929.19 g/mol. Its IUPAC name is 24-cyclohexyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide.

Molecular Properties

• Compound Name: 24-cyclohexyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide
• PubChem CID: 123390397
• Molecular Formula: C50H68N6O9S
• Molecular Weight: 929.19 g/mol
• Exact Mass: 928.48
• IUPAC Name: 24-cyclohexyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide
• SMILES: C=CC1CCC1(NC(=O)C1CC2CN1C(=O)C(C1CCCCC1)NC(=O)OC1CC1CCCCCc1c(nc3ccccc3c1OC1CC3CCC(C1)N3C)O2)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C50H68N6O9S/c1-4-32-21-22-50(32,47(59)54-66(61,62)49(2)23-24-49)53-44(57)40-28-36-29-56(40)46(58)42(30-13-7-5-8-14-30)52-48(60)65-41-25-31(41)15-9-6-10-17-38-43(37-16-11-12-18-39(37)51-45(38)64-36)63-35-26-33-19-20-34(27-35)55(33)3/h4,11-12,16,18,30-36,40-42H,1,5-10,13-15,17,19-29H2,2-3H3,(H,52,60)(H,53,57)(H,54,59)
• InChIKey: KSNSUDQAUCZXKD-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.19
LogP ≤ 5	6.22
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 24-cyclohexyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide?

The IUPAC name of 24-cyclohexyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide (CID 123390397) is 24-cyclohexyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide.

What is the SMILES notation for 24-cyclohexyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide?

The canonical SMILES for 24-cyclohexyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide is C=CC1CCC1(NC(=O)C1CC2CN1C(=O)C(C1CCCCC1)NC(=O)OC1CC1CCCCCc1c(nc3ccccc3c1OC1CC3CCC(C1)N3C)O2)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of 24-cyclohexyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide?

The InChIKey is KSNSUDQAUCZXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H68N6O9S/c1-4-32-21-22-50(32,47(59)54-66(61,62)49(2)23-24-49)53-44(57)40-28-36-29-56(40)46(58)42(30-13-7-5-8-14-30)52-48(60)65-41-25-31(41)15-9-6-10-17-38-43(37-16-11-12-18-39(37)51-45(38)64-36)63-35-26-33-19-20-34(27-35)55(33)3/h4,11-12,16,18,30-36,40-42H,1,5-10,13-15,17,19-29H2,2-3H3,(H,52,60)(H,53,57)(H,54,59).

What are the key properties of 24-cyclohexyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide?

24-cyclohexyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide has a molecular weight of 929.19 g/mol, XLogP of 6.22, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 24-cyclohexyl-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclobutyl]-11-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide is sourced from PubChem (CID 123390397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).