24-cyclohexyl-11-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 123802913

About 24-cyclohexyl-11-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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-11-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 123802913) has the molecular formula C50H68N6O9S and a molecular weight of 929.19 g/mol. Its IUPAC name is 24-cyclohexyl-11-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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-11-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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: 123802913
• Molecular Formula: C50H68N6O9S
• Molecular Weight: 929.19 g/mol
• Exact Mass: 928.48
• IUPAC Name: 24-cyclohexyl-11-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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=CC1CC1(NC(=O)C1CC2CN1C(=O)C(C1CCCCC1)NC(=O)OC1CC1CCCCCc1c(nc3ccccc3c1OC1CCN(CC3CC3)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C50H68N6O9S/c1-3-34-28-50(34,47(59)54-66(61,62)49(2)22-23-49)53-44(57)40-27-36-30-56(40)46(58)42(32-12-6-4-7-13-32)52-48(60)65-41-26-33(41)14-8-5-9-16-38-43(37-15-10-11-17-39(37)51-45(38)64-36)63-35-20-24-55(25-21-35)29-31-18-19-31/h3,10-11,15,17,31-36,40-42H,1,4-9,12-14,16,18-30H2,2H3,(H,52,60)(H,53,57)(H,54,59)
• InChIKey: LXLBEFCZPYQOGT-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.19
LogP ≤ 5	6.08
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-11-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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-11-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 123802913) is 24-cyclohexyl-11-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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-11-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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-11-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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=CC1CC1(NC(=O)C1CC2CN1C(=O)C(C1CCCCC1)NC(=O)OC1CC1CCCCCc1c(nc3ccccc3c1OC1CCN(CC3CC3)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of 24-cyclohexyl-11-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 LXLBEFCZPYQOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H68N6O9S/c1-3-34-28-50(34,47(59)54-66(61,62)49(2)22-23-49)53-44(57)40-27-36-30-56(40)46(58)42(32-12-6-4-7-13-32)52-48(60)65-41-26-33(41)14-8-5-9-16-38-43(37-15-10-11-17-39(37)51-45(38)64-36)63-35-20-24-55(25-21-35)29-31-18-19-31/h3,10-11,15,17,31-36,40-42H,1,4-9,12-14,16,18-30H2,2H3,(H,52,60)(H,53,57)(H,54,59).

What are the key properties of 24-cyclohexyl-11-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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-11-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 6.08, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 24-cyclohexyl-11-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 123802913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).